Canonical Smiles : CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)O)C)C)C
Inchi Key : MCHKKYSPJGWAHQ-PGUYSIQDSA-N
IUPAC : (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Pubchem ID : 21594175
Smiles : CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 486.33
Volume : 520.695
Density : 0.934
nHA : 5
nHD : 3
nRot : 2
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 28
Flexibility : 0.071
Stereo Centers : 9
TPSA : 94.83
logS : -3.781
logP: 4.63
logD7.4 : 5.182
ABSORPTION
Caco-2 Permeability : -5.578
MDCK Permeability : 0.0000170929
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.024
F20% : 0.008
F30% : 0.044
DISTRIBUTION
PPB : 0.969656
VD : 0.571
BBB Penetration : 0.453
Fu : 0.0496926
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.394
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.88
CYP 2C9 inhibitor : 0.09
CYP 2C9 substrate : 0.237
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.118
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.107
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 4.725
Fsp : 0.867
MCE-18 : 108.571
NPscore : 3.156
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
H-HT : 0.226
DILI : 0.003
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.412
Skin Sensitization : 0.006
Carcinogencity : 0.065
Eye Corrosion : 0.006
Eye Irritation : 0.336
Respiratory Toxicity : 0.96
Bioconcentration Factor : 0.206
IGC50 : 4.167
LC50FM : 4.701
LC50DM : 5.31
NR-AR : 0.092
NR-AR-LBD: 0.058
NR-AhR : 0.001
NR-Aromatase : 0.75
NR-ER : 0.241
NR-ER-LBD : 0.621
NR-PPAR-gamma : 0.978
SR-ARE : 0.801
SR-ATAD5 : 0.008
SR-HSE : 0.535
SR-MMP : 0.961
SR-p53 : 0.331
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 : 0.864
t1/2 : 0.054
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