Canonical Smiles : C1(C(C(C(C(C1O)O)O)O)O)O
Inchi Key : CDAISMWEOUEBRE-UHFFFAOYSA-N
IUPAC : cyclohexane-1,2,3,4,5,6-hexol
Pubchem ID : 892
Smiles : OC1C(O)C(O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.06
Volume : 156.517
Density : 1.15
nHA : 6
nHD : 6
nRot : 0
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 121.38
logS : -0.353
logP: -3.057
logD7.4 : -2.328
ABSORPTION
Caco-2 Permeability : -5.334
MDCK Permeability : 0.0118743
Pgp-inhibitor : 0
Pgp-substrate : 0.323
HIA : 0.974
F20% : 0.972
F30% : 0.999
DISTRIBUTION
PPB : 0.123015
VD : 0.834
BBB Penetration : 0.693
Fu : 0.599799
METABOLISM
CYP 1A2 inhibitor : 0.175
CYP 1A2 substrate : 0.027
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.173
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.146
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.227
SAscore : 1.714
Fsp : 1
MCE-18 : 18
NPscore : 0.677
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 : 0.191
H-HT : 0.027
DILI : 0.017
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.002
Skin Sensitization : 0.02
Carcinogencity : 0.003
Eye Corrosion : 0.003
Eye Irritation : 0.815
Respiratory Toxicity : 0.02
Bioconcentration Factor : -0.146
IGC50 : 0.427
LC50FM : -0.783
LC50DM : 0.342
NR-AR : 0.074
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.373
NR-ER-LBD : 0.201
NR-PPAR-gamma : 0.003
SR-ARE : 0.015
SR-ATAD5 : 0.008
SR-HSE : 0.006
SR-MMP : 0.002
SR-p53 : 0.003
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 : 1.72
t1/2 : 0.652
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