Canonical Smiles : CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C(=O)O)C
Inchi Key : NOHMTCLUYAVQEY-YLOHOTJZSA-N
IUPAC : (4aR,5R,6aS,6bR,10S,12aR)-5,10-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 : 131752020
Smiles : CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C(=O)O)C
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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 : -3.991
logP: 5.062
logD7.4 : 4.51
ABSORPTION
Caco-2 Permeability : -5.371
MDCK Permeability : 0.0000171727
Pgp-inhibitor : 0.031
Pgp-substrate : 0.001
HIA : 0.022
F20% : 0.003
F30% : 0.115
DISTRIBUTION
PPB : 0.953099
VD : 0.915
BBB Penetration : 0.662
Fu : 0.0311812
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.424
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.95
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.495
CYP 3A4 inhibitor : 0.12
CYP 3A4 substrate : 0.263
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 4.905
Fsp : 0.9
MCE-18 : 108.07
NPscore : 2.832
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 : 0.425
DILI : 0.008
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.508
Skin Sensitization : 0.011
Carcinogencity : 0.019
Eye Corrosion : 0.003
Eye Irritation : 0.135
Respiratory Toxicity : 0.938
Bioconcentration Factor : 1.004
IGC50 : 4.697
LC50FM : 5.219
LC50DM : 5.585
NR-AR : 0.471
NR-AR-LBD: 0.023
NR-AhR : 0.001
NR-Aromatase : 0.689
NR-ER : 0.257
NR-ER-LBD : 0.536
NR-PPAR-gamma : 0.971
SR-ARE : 0.755
SR-ATAD5 : 0.004
SR-HSE : 0.519
SR-MMP : 0.955
SR-p53 : 0.213
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 : 5.349
t1/2 : 0.025
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