Canonical Smiles : CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)O)C
Inchi Key : HJMFZRRKMVZJCX-UHFFFAOYSA-N
IUPAC : 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 23132215
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O)C(C)(C)C2CCC13C
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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 : 8
TPSA : 77.76
logS : -4.01
logP: 5.244
logD7.4 : 4.894
ABSORPTION
Caco-2 Permeability : -5.392
MDCK Permeability : 0.000015447
Pgp-inhibitor : 0.023
Pgp-substrate : 0.001
HIA : 0.027
F20% : 0.003
F30% : 0.239
DISTRIBUTION
PPB : 0.961296
VD : 0.971
BBB Penetration : 0.34
Fu : 0.0311344
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.574
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.946
CYP 2C9 inhibitor : 0.141
CYP 2C9 substrate : 0.945
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.328
CYP 3A4 inhibitor : 0.103
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 4.835
Fsp : 0.9
MCE-18 : 108.07
NPscore : 2.794
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 : 0.001
H-HT : 0.362
DILI : 0.015
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.064
FDAMDD : 0.137
Skin Sensitization : 0.007
Carcinogencity : 0.023
Eye Corrosion : 0.003
Eye Irritation : 0.066
Respiratory Toxicity : 0.922
Bioconcentration Factor : 0.724
IGC50 : 4.385
LC50FM : 4.951
LC50DM : 5.486
NR-AR : 0.271
NR-AR-LBD: 0.024
NR-AhR : 0.001
NR-Aromatase : 0.717
NR-ER : 0.188
NR-ER-LBD : 0.311
NR-PPAR-gamma : 0.961
SR-ARE : 0.52
SR-ATAD5 : 0.003
SR-HSE : 0.436
SR-MMP : 0.942
SR-p53 : 0.138
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 : 1.38
t1/2 : 0.026
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