Canonical Smiles : C1C(C(C(C=C1C(=O)O)O)O)O
Inchi Key : JXOHGGNKMLTUBP-HSUXUTPPSA-N
IUPAC : (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
Pubchem ID : 8742
Smiles : C1C(C(C(C=C1C(=O)O)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.05
Volume : 159.75
Density : 1.09
nHA : 5
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 3
TPSA : 94.83
logS : -0.307
logP: -1.541
logD7.4 : -1.129
ABSORPTION
Caco-2 Permeability : -5.809
MDCK Permeability : 0.00144417
Pgp-inhibitor : 0.001
Pgp-substrate : 0.137
HIA : 0.267
F20% : 0.009
F30% : 0.029
DISTRIBUTION
PPB : 0.194358
VD : 0.334
BBB Penetration : 0.845
Fu : 0.684463
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.047
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.861
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.136
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.007
|
|
MEDICINAL CHEMISTRY
QED : 0.462
SAscore : 3.683
Fsp : 0.714
MCE-18 : 22.667
NPscore : 2.101
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 : 0.009
H-HT : 0.133
DILI : 0.096
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.008
Skin Sensitization : 0.047
Carcinogencity : 0.019
Eye Corrosion : 0.006
Eye Irritation : 0.353
Respiratory Toxicity : 0.035
Bioconcentration Factor : 0.074
IGC50 : 2.177
LC50FM : 2.916
LC50DM : 3.598
NR-AR : 0.022
NR-AR-LBD: 0.014
NR-AhR : 0.007
NR-Aromatase : 0.002
NR-ER : 0.124
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.023
SR-ARE : 0.013
SR-ATAD5 : 0.011
SR-HSE : 0.005
SR-MMP : 0.022
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.591
t1/2 : 0.917
|