Canonical Smiles : Cn1C=C(C=Cc1=O)C#N
Inchi Key : Xicdflicodyzje-Uhfffaoysa-N
IUPAC : 1-Methyl-6-Oxopyridine-3-Carbonitrile
Pubchem ID : 69851
Smiles : Cn1cc(C#N)ccc1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 134.05
Volume : 138.673
Density : 0.967
nHA : 3
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 45.79
logS : -0.396
logP: -0.067
logD7.4 : -0.078
ABSORPTION
Caco-2 Permeability : -4.591
MDCK Permeability : 0.0000237077
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.006
F20% : 0.004
F30% : 0.003
DISTRIBUTION
PPB : 0.20876
VD : 0.824
BBB Penetration : 0.45
Fu : 0.731835
METABOLISM
CYP 1A2 inhibitor : 0.515
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.23
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.308
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.412
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.481
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MEDICINAL CHEMISTRY
QED : 0.51
SAscore : 2.389
Fsp : 0.143
MCE-18 : 6
NPscore : -1.465
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 : 0.028
H-HT : 0.893
DILI : 0.476
AMES Toxicity : 0.23
Rat Oral Acute Toxicity : 0.406
FDAMDD : 0.119
Skin Sensitization : 0.144
Carcinogencity : 0.877
Eye Corrosion : 0.109
Eye Irritation : 0.804
Respiratory Toxicity : 0.054
Bioconcentration Factor : 0.427
IGC50 : 2.339
LC50FM : 2.613
LC50DM : 3.396
NR-AR : 0.015
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.01
NR-ER : 0.087
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.006
SR-ARE : 0.026
SR-ATAD5 : 0.01
SR-HSE : 0.009
SR-MMP : 0.006
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 : 1
EXCRETION
CL : 6.264
t1/2 : 0.809
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