Canonical Smiles : CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
Inchi Key : BTCAEOLDEYPGGE-JVAZTMFWSA-N
IUPAC : (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 5283662
Smiles : C=C(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.35
Volume : 462.136
Density : 0.862
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 8
TPSA : 20.23
logS : -6.916
logP: 6.735
logD7.4 : 5.749
ABSORPTION
Caco-2 Permeability : -4.659
MDCK Permeability : 0.0000113434
Pgp-inhibitor : 0.091
Pgp-substrate : 0
HIA : 0.005
F20% : 0.738
F30% : 0.17
DISTRIBUTION
PPB : 0.981339
VD : 1.244
BBB Penetration : 0.939
Fu : 0.0135674
METABOLISM
CYP 1A2 inhibitor : 0.079
CYP 1A2 substrate : 0.585
CYP 2C19 inhibitor : 0.079
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.325
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.881
CYP 3A4 inhibitor : 0.354
CYP 3A4 substrate : 0.464
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MEDICINAL CHEMISTRY
QED : 0.474
SAscore : 4.547
Fsp : 0.857
MCE-18 : 69.577
NPscore : 3.018
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 : 0.005
H-HT : 0.08
DILI : 0.07
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.081
FDAMDD : 0.682
Skin Sensitization : 0.022
Carcinogencity : 0.052
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.61
Bioconcentration Factor : 3.253
IGC50 : 5.342
LC50FM : 6.594
LC50DM : 6.527
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.007
NR-ER : 0.303
NR-ER-LBD : 0.908
NR-PPAR-gamma : 0.024
SR-ARE : 0.1
SR-ATAD5 : 0.001
SR-HSE : 0.057
SR-MMP : 0.908
SR-p53 : 0.014
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 : 14.208
t1/2 : 0.011
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