Bictegravir (CED0005284)

Record Information

Version

1.0

Creation Date

2026-04-14 18:23:53 UTC

Update Date

2026-08-21 18:03:25 UTC

SynCED ID

CED0005284

Secondary Accession Numbers

CHEM131348

Identification

Common Name

Bictegravir

Class

Small Molecule

Description

Bictegravir is an organic compound with the formula C21H18F3N3O5 and an average molecular weight of 449.39 g/mol. Bictegravir belongs to the pyridinecarboxylic acids and derivatives, a subclass of pyridines and derivatives within the organic compounds. It is further classified as an organoheterocyclic compound. The compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antivirals). The recorded exposure route for this substance is oral. Bictegravir acts on two recorded protein targets, serving as an antagonist of the Gag-Pol polyprotein and Reverse transcriptase/RNaseH (pol).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈F₃N₃O₅

Average Molecular Mass

449.386 g/mol

Monoisotopic Mass

449.120 g/mol

CAS Registry Number

1611493-60-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O

InChI Identifier

InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1

InChI Key

SOLUWJRYJLAZCX-LYOVBCGYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

antiviral drug (PMC10587275 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0220900000-985553e65de47386e63e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0961300000-c3aaad5b5aa589e55479	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xr-4930000000-bd23e6e06fc0f88147c3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0140900000-237dd276826cb3f7a87c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0391100000-688c50e28c6988900a2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-2940000000-4f34e800ba7e5c3a11b1	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000351	Antivirals?Antivirals are synthetic chemicals designed to inhibit the replication of viruses and are widely used in the treatment of viral infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

2 pathwaysPathway Source: PathBank

Bictegravir Action Pathway

Bictegravir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Integrase	T1QYY3	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.616 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Solute carrier family 22 member 2	O15244	Humans	Predicted (SEA)	Prediction Confidence Score 0.49 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 32 E-value 0.0778492
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.431 Applicability Domain 1.0 Statistical Significance 0.0011 Supporting Reference Compounds 96 E-value 8.95266
Click to view 3D structure	Protein Nef	P03406	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.299 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Glycoprotein G	Q9IH62	Henipavirus nipahense	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.7376
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.551 Statistical Significance 0.0707 Supporting Reference Compounds 229 E-value 550.16
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.551 Statistical Significance 0.0944 Supporting Reference Compounds 308 E-value 735.13
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.551 Statistical Significance 0.0076 Supporting Reference Compounds 79 E-value 59.1654
Click to view 3D structure	Sigma intracellular receptor 2	Q5U3Y7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.551 Statistical Significance 0.073 Supporting Reference Compounds 110 E-value 568.144
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.551 Statistical Significance 0.0902 Supporting Reference Compounds 207 E-value 702.2
Click to view 3D structure	POU domain, class 2, transcription factor 2	P09086	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.514 Statistical Significance 2.10e-04 Supporting Reference Compounds 3 E-value 1.63483
Click to view 3D structure	Vesicular acetylcholine transporter	Q62666	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.551 Statistical Significance 0.0211 Supporting Reference Compounds 21 E-value 164.573
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.233 Low confidence Statistical Significance 0.8589 Supporting Reference Compounds 1538 E-value 6686.55
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.247 Low confidence Statistical Significance 0.8598 Supporting Reference Compounds 1498 E-value 6693.55
Click to view 3D structure	Thymidylate synthase ThyA	P9WFR9	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 11.1324
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.233 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 9 E-value 16.1148
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 5	Q9R001	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.215 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 1 E-value 27.3251
Click to view 3D structure	Histone-lysine N-methyltransferase EZH2	B5DFE2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.215 Low confidence Statistical Significance 0.0141 Supporting Reference Compounds 1 E-value 109.69
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.223 Low confidence Statistical Significance 0.8139 Supporting Reference Compounds 825 E-value 6336.15
Click to view 3D structure	Nicotinamide phosphoribosyltransferase	Q80Z29	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 0.0217 Supporting Reference Compounds 1 E-value 168.855
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.222 Low confidence Statistical Significance 0.8948 Supporting Reference Compounds 1245 E-value 6966.03
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.222 Low confidence Statistical Significance 0.4903 Supporting Reference Compounds 425 E-value 3817.03
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.223 Low confidence Statistical Significance 0.878 Supporting Reference Compounds 1130 E-value 6835.24
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.227 Low confidence Statistical Significance 0.7495 Supporting Reference Compounds 1103 E-value 5835.03
Click to view 3D structure	Gamma-secretase-activating protein	A4D1B5	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.208 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 1 E-value 22.187