Canonical Smiles : Cn1C=Cc(=C(C1=O)C#N)Oc
Inchi Key : Petsayfqsgaeqy-Uhfffaoysa-N
IUPAC : 4-Methoxy-1-Methyl-2-Oxopyridine-3-Carbonitrile
Pubchem ID : 10666
Smiles : COc1ccn(C)c(=O)c1C#N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.06
Volume : 164.76
Density : 0.996
nHA : 4
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 0
TPSA : 55.02
logS : -1.428
logP: -0.07
logD7.4 : -0.065
ABSORPTION
Caco-2 Permeability : -4.624
MDCK Permeability : 0.0000267205
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.03
F20% : 0.078
F30% : 0.027
DISTRIBUTION
PPB : 0.314858
VD : 0.847
BBB Penetration : 0.959
Fu : 0.647771
METABOLISM
CYP 1A2 inhibitor : 0.282
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.129
CYP 2C19 substrate : 0.53
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.707
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.492
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.283
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MEDICINAL CHEMISTRY
QED : 0.598
SAscore : 2.53
Fsp : 0.25
MCE-18 : 7
NPscore : -0.422
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.936
DILI : 0.424
AMES Toxicity : 0.388
Rat Oral Acute Toxicity : 0.934
FDAMDD : 0.083
Skin Sensitization : 0.141
Carcinogencity : 0.48
Eye Corrosion : 0.529
Eye Irritation : 0.9
Respiratory Toxicity : 0.568
Bioconcentration Factor : 0.481
IGC50 : 2.364
LC50FM : 2.896
LC50DM : 3.79
NR-AR : 0.037
NR-AR-LBD: 0.007
NR-AhR : 0.061
NR-Aromatase : 0.057
NR-ER : 0.062
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.07
SR-ARE : 0.046
SR-ATAD5 : 0.008
SR-HSE : 0.014
SR-MMP : 0.012
SR-p53 : 0.046
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 : 6.648
t1/2 : 0.793
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