Canonical Smiles : Cc1(Ccc2(C(C1)C3=Ccc4C5(Ccc(C(C5Ccc4(C3(Cc2O)C)C)(C)C)O)C)C(=O)O)C
Inchi Key : Ykopwpofwmyzjz-Priaqaidsa-N
IUPAC : (4Ar,5R,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-5,10-Dihydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Pubchem ID : 73309
Smiles : CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 3
nRot : 1
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 9
TPSA : 77.76
logS : -3.801
logP: 5.26
logD7.4 : 4.813
ABSORPTION
Caco-2 Permeability : -5.292
MDCK Permeability : 0.0000166986
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.026
F20% : 0.004
F30% : 0.053
DISTRIBUTION
PPB : 0.938714
VD : 0.843
BBB Penetration : 0.985
Fu : 0.0492095
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.297
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.931
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.394
CYP 3A4 inhibitor : 0.124
CYP 3A4 substrate : 0.203
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MEDICINAL CHEMISTRY
QED : 0.397
SAscore : 4.795
Fsp : 0.9
MCE-18 : 108.07
NPscore : 3.31
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.273
DILI : 0.006
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.119
FDAMDD : 0.722
Skin Sensitization : 0.015
Carcinogencity : 0.052
Eye Corrosion : 0.003
Eye Irritation : 0.118
Respiratory Toxicity : 0.974
Bioconcentration Factor : 1.391
IGC50 : 4.952
LC50FM : 5.759
LC50DM : 5.995
NR-AR : 0.044
NR-AR-LBD: 0.018
NR-AhR : 0
NR-Aromatase : 0.821
NR-ER : 0.11
NR-ER-LBD : 0.506
NR-PPAR-gamma : 0.966
SR-ARE : 0.604
SR-ATAD5 : 0.007
SR-HSE : 0.337
SR-MMP : 0.973
SR-p53 : 0.286
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 : 6.23
t1/2 : 0.022
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