Canonical Smiles : Cc(C)C1(Ccc(C(C1)O)(C)O)O
Inchi Key : Rkrozyqliwcobd-Uhfffaoysa-N
IUPAC : 1-Methyl-4-Propan-2-Ylcyclohexane-1,2,4-Triol
Pubchem ID : 528375
Smiles : CC(C)C1(O)CCC(C)(O)C(O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.14
Volume : 199.331
Density : 0.944
nHA : 3
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 3
TPSA : 60.69
logS : -0.602
logP: 0.586
logD7.4 : -0.617
ABSORPTION
Caco-2 Permeability : -4.364
MDCK Permeability : 0.0000186648
Pgp-inhibitor : 0
Pgp-substrate : 0.061
HIA : 0.018
F20% : 0.003
F30% : 0.004
DISTRIBUTION
PPB : 0.232125
VD : 1.33
BBB Penetration : 0.986
Fu : 0.609941
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.29
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.817
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.411
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.197
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.224
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 4.087
Fsp : 1
MCE-18 : 28.6
NPscore : 2.601
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.07
DILI : 0.042
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.018
Skin Sensitization : 0.068
Carcinogencity : 0.017
Eye Corrosion : 0.005
Eye Irritation : 0.548
Respiratory Toxicity : 0.018
Bioconcentration Factor : 0.395
IGC50 : 1.373
LC50FM : 1.254
LC50DM : 3.575
NR-AR : 0.02
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.01
NR-ER : 0.105
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.006
SR-ARE : 0.045
SR-ATAD5 : 0.005
SR-HSE : 0.027
SR-MMP : 0.249
SR-p53 : 0.032
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 : 8.657
t1/2 : 0.572
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