Canonical Smiles : C1=CC=NC=C1
Inchi Key : JUJWROOIHBZHMG-UHFFFAOYSA-N
IUPAC : pyridine
Pubchem ID : 1049
Smiles : c1ccncc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 79.04
Volume : 89.567
Density : 0.882
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 12.89
logS : 1.028
logP: 0.658
logD7.4 : 0.688
ABSORPTION
Caco-2 Permeability : -3.931
MDCK Permeability : 0.0000418091
Pgp-inhibitor : 0
Pgp-substrate : 0.019
HIA : 0.008
F20% : 0.818
F30% : 0.015
DISTRIBUTION
PPB : 0.166518
VD : 1.782
BBB Penetration : 0.651
Fu : 0.739039
METABOLISM
CYP 1A2 inhibitor : 0.508
CYP 1A2 substrate : 0.508
CYP 2C19 inhibitor : 0.158
CYP 2C19 substrate : 0.698
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.163
CYP 2D6 inhibitor : 0.059
CYP 2D6 substrate : 0.306
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.302
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 1.372
Fsp : 0
MCE-18 : 3
NPscore : -1.138
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 : 0.032
H-HT : 0.053
DILI : 0.748
AMES Toxicity : 0.069
Rat Oral Acute Toxicity : 0.743
FDAMDD : 0.02
Skin Sensitization : 0.931
Carcinogencity : 0.395
Eye Corrosion : 0.985
Eye Irritation : 0.997
Respiratory Toxicity : 0.894
Bioconcentration Factor : 0.647
IGC50 : 1.886
LC50FM : 2.835
LC50DM : 1.827
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.035
NR-Aromatase : 0.02
NR-ER : 0.064
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.002
SR-ARE : 0.017
SR-ATAD5 : 0.017
SR-HSE : 0.539
SR-MMP : 0.011
SR-p53 : 0.005
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 : 10.046
t1/2 : 0.749
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