Canonical Smiles : CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
Inchi Key : KGGGRGBDMBZXKF-KZMOAHQXSA-N
IUPAC : (4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 161388
Smiles : CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.35
Volume : 532.122
Density : 0.948
nHA : 6
nHD : 5
nRot : 2
nRing : 5
Max Ring : 22
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 11
TPSA : 118.22
logS : -3.658
logP: 3.364
logD7.4 : 3.316
ABSORPTION
Caco-2 Permeability : -5.398
MDCK Permeability : 0.0000228255
Pgp-inhibitor : 0.003
Pgp-substrate : 0.002
HIA : 0.328
F20% : 0.013
F30% : 0.013
DISTRIBUTION
PPB : 0.909863
VD : 0.675
BBB Penetration : 0.957
Fu : 0.104763
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.307
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.891
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.378
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.182
CYP 3A4 inhibitor : 0.104
CYP 3A4 substrate : 0.132
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 5.111
Fsp : 0.9
MCE-18 : 110.772
NPscore : 3.426
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.306
DILI : 0.011
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.154
FDAMDD : 0.601
Skin Sensitization : 0.007
Carcinogencity : 0.108
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.908
Bioconcentration Factor : 0.385
IGC50 : 3.66
LC50FM : 3.913
LC50DM : 5.289
NR-AR : 0.115
NR-AR-LBD: 0.02
NR-AhR : 0
NR-Aromatase : 0.882
NR-ER : 0.096
NR-ER-LBD : 0.037
NR-PPAR-gamma : 0.85
SR-ARE : 0.676
SR-ATAD5 : 0.016
SR-HSE : 0.398
SR-MMP : 0.954
SR-p53 : 0.405
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 : 3.786
t1/2 : 0.07
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