Canonical Smiles : C1=CC(=NC(=C1)C(=O)O)C(=O)O
Inchi Key : WJJMNDUMQPNECX-UHFFFAOYSA-N
IUPAC : pyridine-2,6-dicarboxylic acid
Pubchem ID : 10367
Smiles : O=C(O)c1cccc(C(=O)O)n1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 167.02
Volume : 154.047
Density : 1.084
nHA : 5
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 87.49
logS : -1.439
logP: 0.475
logD7.4 : 1.252
ABSORPTION
Caco-2 Permeability : -5.674
MDCK Permeability : 0.00000558597
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.011
F30% : 0.394
DISTRIBUTION
PPB : 0.410731
VD : 0.298
BBB Penetration : 0.217
Fu : 0.602164
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.051
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.033
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.055
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.051
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.013
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MEDICINAL CHEMISTRY
QED : 0.668
SAscore : 1.89
Fsp : 0
MCE-18 : 7
NPscore : -0.438
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.077
H-HT : 0.422
DILI : 0.922
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.25
FDAMDD : 0.004
Skin Sensitization : 0.163
Carcinogencity : 0.012
Eye Corrosion : 0.004
Eye Irritation : 0.99
Respiratory Toxicity : 0.929
Bioconcentration Factor : -0.035
IGC50 : 2.367
LC50FM : 2.652
LC50DM : 2.834
NR-AR : 0.013
NR-AR-LBD: 0.006
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.062
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.006
SR-ARE : 0.019
SR-ATAD5 : 0.015
SR-HSE : 0.133
SR-MMP : 0.015
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.326
t1/2 : 0.81
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