Canonical Smiles : CC1C2CCC3C(=CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C)C2(CCC1O)C
Inchi Key : FPGXQODNUNHTTC-JEUQCIQHSA-N
IUPAC : (3S,5S,10S,13R,14S,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Pubchem ID : 157009961
Smiles : C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 496.727
Density : 0.858
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 20.23
logS : -6.914
logP: 7.184
logD7.4 : 5.917
ABSORPTION
Caco-2 Permeability : -4.771
MDCK Permeability : 0.00000808196
Pgp-inhibitor : 0.785
Pgp-substrate : 0
HIA : 0.004
F20% : 0.581
F30% : 0.642
DISTRIBUTION
PPB : 0.99496
VD : 2.104
BBB Penetration : 0.802
Fu : 0.0203871
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.554
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.97
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.425
CYP 2D6 inhibitor : 0.057
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.284
CYP 3A4 substrate : 0.864
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 4.809
Fsp : 0.867
MCE-18 : 76.071
NPscore : 3.488
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.127
DILI : 0.349
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.363
FDAMDD : 0.494
Skin Sensitization : 0.033
Carcinogencity : 0.108
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.667
Bioconcentration Factor : 3.221
IGC50 : 5.046
LC50FM : 6.052
LC50DM : 6.363
NR-AR : 0.003
NR-AR-LBD: 0.008
NR-AhR : 0
NR-Aromatase : 0.089
NR-ER : 0.302
NR-ER-LBD : 0.898
NR-PPAR-gamma : 0.007
SR-ARE : 0.103
SR-ATAD5 : 0.001
SR-HSE : 0.139
SR-MMP : 0.791
SR-p53 : 0.012
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 : 13.286
t1/2 : 0.008
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