Canonical Smiles : CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O
Inchi Key : AOXRBFRFYPMWLR-XGXHKTLJSA-N
IUPAC : (8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
Pubchem ID : 13765
Smiles : CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.25
Volume : 326.404
Density : 0.883
nHA : 1
nHD : 1
nRot : 1
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 6
TPSA : 20.23
logS : -5.862
logP: 5.393
logD7.4 : 4.354
ABSORPTION
Caco-2 Permeability : -4.572
MDCK Permeability : 0.0000178418
Pgp-inhibitor : 0.066
Pgp-substrate : 0
HIA : 0.004
F20% : 0.77
F30% : 0.364
DISTRIBUTION
PPB : 0.973827
VD : 1.949
BBB Penetration : 0.493
Fu : 0.0162456
METABOLISM
CYP 1A2 inhibitor : 0.215
CYP 1A2 substrate : 0.667
CYP 2C19 inhibitor : 0.228
CYP 2C19 substrate : 0.921
CYP 2C9 inhibitor : 0.344
CYP 2C9 substrate : 0.505
CYP 2D6 inhibitor : 0.131
CYP 2D6 substrate : 0.822
CYP 3A4 inhibitor : 0.668
CYP 3A4 substrate : 0.714
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MEDICINAL CHEMISTRY
QED : 0.666
SAscore : 4.272
Fsp : 0.9
MCE-18 : 64.158
NPscore : 2.106
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.101
H-HT : 0.238
DILI : 0.181
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.884
Skin Sensitization : 0.077
Carcinogencity : 0.317
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.95
Bioconcentration Factor : 2.978
IGC50 : 4.177
LC50FM : 4.402
LC50DM : 5.419
NR-AR : 0.048
NR-AR-LBD: 0.516
NR-AhR : 0
NR-Aromatase : 0.194
NR-ER : 0.464
NR-ER-LBD : 0.899
NR-PPAR-gamma : 0.026
SR-ARE : 0.221
SR-ATAD5 : 0.01
SR-HSE : 0.365
SR-MMP : 0.938
SR-p53 : 0.835
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.448
t1/2 : 0.037
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