Mrv0541 04191212172D          

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M  END
> <DATABASE_ID>
DB01126

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1

> <INCHI_KEY>
JWJOTENAMICLJG-QWBYCMEYSA-N

> <FORMULA>
C27H30F6N2O2

> <MOLECULAR_WEIGHT>
528.5297

> <EXACT_MASS>
528.221147444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7169938745827023e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
49.919845842311275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-4a,6a-dimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboxamide

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.792817784000001

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.400348114533479

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.561340514084307

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16115840322448796

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
127.89620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01126

> <SECONDARY_ACCESSION_NUMBERS>
APRD00385

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dutasteride

> <SYNONYMS>
(5α,17β)-N-(2,5-bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide; Dutasterida; Dutasteride; α,α,α,α',α',α'-hexafluoro-3-oxo-4-aza-5α-androst-1-ene-17β-carboxy-2',5'-xylidide

> <PRODUCTS>
Act Dutasteride; Ag-dutasteride; Apo-dutasteride; Auro-dutasteride; Avodart; Bakumokon 5% Minoxidil; Bakumokon 7% Minoxidil Sulfate; Dutasteride; Dutasteride Capsules; Dutasteride and Tamsulosin Hydrochloride; Dutasteride and tamsulosin hydrochloride; Jalyn; Jamp Dutasteride; Jamp Dutasteride Capsules; Med-dutasteride; Mint-dutasteride; Nra-dutasteride; PMS-dutasteride; Pro-dutasteride; Riva-dutasteride; Sandoz Dutasteride; Teva-dutasteride

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