Canonical Smiles : C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Inchi Key : KRKNYBCHXYNGOX-UHFFFAOYSA-N
IUPAC : 2-hydroxypropane-1,2,3-tricarboxylic acid
Pubchem ID : 311
Smiles : C(C(=O)O)C(CC(=O)O)(C(=O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.03
Volume : 165.955
Density : 1.157
nHA : 7
nHD : 4
nRot : 5
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 3
Flexibility : 1.667
Stereo Centers : 0
TPSA : 132.13
logS : -0.155
logP: -0.577
logD7.4 : -0.481
ABSORPTION
Caco-2 Permeability : -6.1
MDCK Permeability : 0.00388633
Pgp-inhibitor : 0
Pgp-substrate : 0.041
HIA : 0.398
F20% : 0.008
F30% : 0.004
DISTRIBUTION
PPB : 0.173243
VD : 0.379
BBB Penetration : 0.067
Fu : 0.698208
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.034
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.096
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.076
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.427
SAscore : 2.452
Fsp : 0.5
MCE-18 : 0
NPscore : 1.055
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 : 0.002
H-HT : 0.124
DILI : 0.708
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.008
Skin Sensitization : 0.229
Carcinogencity : 0.009
Eye Corrosion : 0.989
Eye Irritation : 0.978
Respiratory Toxicity : 0.018
Bioconcentration Factor : -0.196
IGC50 : 2.126
LC50FM : 2.504
LC50DM : 2.786
NR-AR : 0.012
NR-AR-LBD: 0.021
NR-AhR : 0.031
NR-Aromatase : 0.003
NR-ER : 0.09
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.043
SR-ARE : 0.014
SR-ATAD5 : 0.003
SR-HSE : 0.013
SR-MMP : 0.016
SR-p53 : 0.012
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 : 1.287
t1/2 : 0.812
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