Canonical Smiles : CC12CCC(C1C(CCC2O)(C)O)CC(C)(C)O
Inchi Key : JQHTXZNYHSCIFE-FPVZYODXSA-N
IUPAC : (3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
Pubchem ID : 71430886
Smiles : CC12CCC(C1C(CCC2O)(C)O)CC(C)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.2
Volume : 277.254
Density : 0.924
nHA : 3
nHD : 3
nRot : 2
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 5
TPSA : 60.69
logS : -1.553
logP: 1.55
logD7.4 : 0.526
ABSORPTION
Caco-2 Permeability : -4.539
MDCK Permeability : 0.0000197284
Pgp-inhibitor : 0.002
Pgp-substrate : 0.006
HIA : 0.011
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.423425
VD : 0.969
BBB Penetration : 0.962
Fu : 0.452567
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.286
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.839
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.636
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.359
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.156
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MEDICINAL CHEMISTRY
QED : 0.709
SAscore : 4.363
Fsp : 1
MCE-18 : 46.8
NPscore : 3.007
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.12
DILI : 0.032
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.248
Skin Sensitization : 0.078
Carcinogencity : 0.024
Eye Corrosion : 0.004
Eye Irritation : 0.043
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.516
IGC50 : 2.37
LC50FM : 2.103
LC50DM : 4.218
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.024
NR-ER : 0.168
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.004
SR-ARE : 0.054
SR-ATAD5 : 0.003
SR-HSE : 0.012
SR-MMP : 0.862
SR-p53 : 0.009
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 : 10.66
t1/2 : 0.471
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