Canonical Smiles : C1CCC(C(C1)(O)O)(O)O
Inchi Key : BTESITKZPALADZ-UHFFFAOYSA-N
IUPAC : cyclohexane-1,1,2,2-tetrol
Pubchem ID : 19784122
Smiles : OC1(O)CCCCC1(O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.07
Volume : 138.937
Density : 1.066
nHA : 4
nHD : 4
nRot : 0
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 80.92
logS : -1.002
logP: 0.356
logD7.4 : 0.312
ABSORPTION
Caco-2 Permeability : -5.389
MDCK Permeability : 0.000185262
Pgp-inhibitor : 0.007
Pgp-substrate : 0.005
HIA : 0.469
F20% : 0.442
F30% : 0.056
DISTRIBUTION
PPB : 0.12987
VD : 0.982
BBB Penetration : 0.959
Fu : 0.798624
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.604
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.205
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.081
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MEDICINAL CHEMISTRY
QED : 0.329
SAscore : 3.242
Fsp : 1
MCE-18 : 18
NPscore : 0.989
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.069
DILI : 0.024
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.042
Skin Sensitization : 0.297
Carcinogencity : 0.137
Eye Corrosion : 0.203
Eye Irritation : 0.98
Respiratory Toxicity : 0.551
Bioconcentration Factor : -0.216
IGC50 : 1.963
LC50FM : 1.791
LC50DM : 2.288
NR-AR : 0.094
NR-AR-LBD: 0.012
NR-AhR : 0.052
NR-Aromatase : 0.044
NR-ER : 0.144
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.224
SR-ATAD5 : 0.017
SR-HSE : 0.001
SR-MMP : 0.031
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.751
t1/2 : 0.46
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