Chemoinformaics analysis of 1-Methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile


Molecular Weight 134.138 nRot 0
Heavy Atom Molecular Weight 128.09 nRig 8
Exact Molecular Weight 134.048 nRing 1
Solubility: LogS -0.396 nHRing 1
Solubility: LogP -0.067 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 18.6928
nHD 0 BPOL 9.16724
QED 0.51
Synth 2.389
Natural Product Likeliness -1.465
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.591
MDCK 0.0000237
BBB 0.45
PPB 0.20876
VDSS 0.824
FU 0.731835
CYP1A2-inh 0.515
CYP1A2-sub 0.942
CYP2c19-inh 0.046
CYP2c19-sub 0.23
CYP2c9-inh 0.013
CYP2c9-sub 0.308
CYP2d6-inh 0.003
CYP2d6-sub 0.412
CYP3a4-inh 0.006
CYP3a4-sub 0.481
CL 6.264
T12 0.809
hERG 0.028
Ames 0.23
ROA 0.406
SkinSen 0.144
Carcinogencity 0.877
EI 0.804
Respiratory 0.054
NR-Aromatase 0.01
Antiviral No
Prediction 0.824735