Canonical Smiles : CC1(CCC2C(=C3CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)C1)C
Inchi Key : KEBNFNINPQTCOU-AQWYDMDASA-N
IUPAC : (4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one
Pubchem ID : 101280261
Smiles : CC1(CCC2C(=C3CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)C1)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.35
Volume : 479.665
Density : 0.889
nHA : 2
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0
Stereo Centers : 8
TPSA : 37.3
logS : -5.784
logP: 6.112
logD7.4 : 5.394
ABSORPTION
Caco-2 Permeability : -4.979
MDCK Permeability : 0.0000091686
Pgp-inhibitor : 0.423
Pgp-substrate : 0
HIA : 0.025
F20% : 0.924
F30% : 0.893
DISTRIBUTION
PPB : 0.952351
VD : 1.369
BBB Penetration : 0.957
Fu : 0.0263892
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.44
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.952
CYP 2C9 inhibitor : 0.161
CYP 2C9 substrate : 0.607
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.874
CYP 3A4 inhibitor : 0.283
CYP 3A4 substrate : 0.382
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MEDICINAL CHEMISTRY
QED : 0.425
SAscore : 4.828
Fsp : 0.897
MCE-18 : 99.564
NPscore : 2.511
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 : 0.002
H-HT : 0.206
DILI : 0.023
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.486
FDAMDD : 0.808
Skin Sensitization : 0.019
Carcinogencity : 0.016
Eye Corrosion : 0.003
Eye Irritation : 0.049
Respiratory Toxicity : 0.97
Bioconcentration Factor : 3.407
IGC50 : 5.412
LC50FM : 6.954
LC50DM : 6.79
NR-AR : 0.021
NR-AR-LBD: 0.043
NR-AhR : 0
NR-Aromatase : 0.717
NR-ER : 0.314
NR-ER-LBD : 0.84
NR-PPAR-gamma : 0.913
SR-ARE : 0.119
SR-ATAD5 : 0.004
SR-HSE : 0.048
SR-MMP : 0.962
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.543
t1/2 : 0.017
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