Mrv0541 06191310232D          

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M  END
> <DATABASE_ID>
CHEM016192

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC(O)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+

> <INCHI_KEY>
ZQZFYGIXNQKOAV-OCEACIFDSA-N

> <FORMULA>
C26H29NO2

> <MOLECULAR_WEIGHT>
387.514

> <EXACT_MASS>
387.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.22891322246181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.685187916803876

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.427818066968365

> <JCHEM_PKA_STRONGEST_BASIC>
8.657948852107207

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.41170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droloxifene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Droloxifene

> <CAS>
82413-20-5

> <SYNONYMS>
3-hydroxytamoxifen; 3-Hydroxytamoxifen (Droloxifene)

$$$$