Abiraterone (CED0002576)

Record Information

Version

1.0

Creation Date

2026-04-04 18:11:13 UTC

Update Date

2026-05-14 18:16:25 UTC

Accession Number

CHEM077355

Identification

Common Name

Abiraterone

Class

Small Molecule

Description

Abiraterone belongs to the androstane steroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the formula C24H31N1O1 and an average molecular weight of 349.52 g/mol. It is found in healthcare, pharmaceuticals, and veterinary products, specifically as an antineoplastic agent and a hormone antagonist and related agent. The recorded route of exposure for this compound is oral. At the molecular level, abiraterone acts as an inhibitor of the protein target Steroid 17-alpha-hydroxylase/17,20 lyase (CYP17A1). Use of the compound is associated with several health effects, including edema (PMC9869701), hypokalemia (PMC9869701), and cognitive impairment (PMC9869701). Additionally, it is linked to hypertension (PMC9869701) and an increase in both hypertension (PMC9869701) and heart failure (PMC9869701).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₃₁N₁O₁

Average Molecular Mass

349.518 g/mol

Monoisotopic Mass

349.241 g/mol

CAS Registry Number

154229-19-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@@]12CC=C(C3=CN=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3

InChI Key

GZOSMCIZMLWJML-UHFFFAOYSA-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

Not Available

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 GC-MS	Predicted GC-MS Spectrum	splash10-00ec-0339000000-3e80164149e9337fceb9	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0009000000-f4738f825cc7fe2c7996	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0lz9-0398000000-f6f3cd67aaa6879960b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uyi-1931000000-2522432767a2710b7745	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0009000000-6c1484950308d6d26c80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0009000000-2df26d5475b8776b16c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0239000000-37b99e79ba035060af9b	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
715.0	Log mg/kg	[400:1300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference
hypertension	associated_with	increase	PMC9869701 , PMC9869701
hypertension	associated_with	Not Available	PMC9869701
heart failure	associated_with	increase	PMC9869701
edema	associated_with	Not Available	PMC9869701
cognitive impairment	associated_with	Not Available	PMC9869701
hypokalemia	associated_with	Not Available	PMC9869701

Exposure Sources

Source ID	Source	Sector	Reference
358	Antineoplastic agents	Healthcare, pharmaceuticals & veterinary products	Not Available
360	Hormone antagonists and related agents	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

1 pathway

Abiraterone Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Steroid 21-hydroxylase	P08686	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	Q2XVA1	Macaca fascicularis	Predicted (SEA)	0.0778492
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P11715	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Cytochrome P450 11B1, mitochondrial	P15538	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	36.7448
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	6.22794
Click to view 3D structure	NPC1-like intracellular cholesterol transporter 1	Q9UHC9	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	12.923
Click to view 3D structure	Oxysterol-binding protein 1	P22059	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Oxysterol-binding protein 2	Q969R2	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Oxysterols receptor LXR-alpha	Q13133	Humans	Predicted (SEA)	16.8933
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	5.91654
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	5.3716
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P19099	Humans	Predicted (SEA)	5.13805
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	25.3788
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	2.64687
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	39.7031
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	30.439
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	21.3307
Click to view 3D structure	Ephrin type-A receptor 7	Q61772	Mus musculus	Predicted (SEA)	3.03612
Click to view 3D structure	Ephrin type-B receptor 3	P54754	Mus musculus	Predicted (SEA)	3.03612
Click to view 3D structure	Ephrin type-B receptor 1	P09759	Rattus norvegicus	Predicted (SEA)	3.03612
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	311.708
Click to view 3D structure	Oxysterols receptor LXR-beta	Q62755	Rattus norvegicus	Predicted (SEA)	1.94623