Chemoinformaics analysis of N-METHYL-3-CYANOPYRIDONE


Molecular Weight 134.138 nRot 0
Heavy Atom Molecular Weight 128.09 nRig 8
Exact Molecular Weight 134.048 nRing 1
Solubility: LogS -1.057 nHRing 1
Solubility: LogP 0.052 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 2.4
Natural Product Likeliness -1.81
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.537
MDCK 0.0000342
BBB 0.525
PPB 0.290866
VDSS 0.802
FU 0.695529
CYP1A2-inh 0.397
CYP1A2-sub 0.893
CYP2c19-inh 0.098
CYP2c19-sub 0.252
CYP2c9-inh 0.026
CYP2c9-sub 0.539
CYP2d6-inh 0.003
CYP2d6-sub 0.435
CYP3a4-inh 0.011
CYP3a4-sub 0.407
CL 6.724
T12 0.832
hERG 0.014
Ames 0.247
ROA 0.826
SkinSen 0.185
Carcinogencity 0.75
EI 0.94
Respiratory 0.083
NR-Aromatase 0.01
Antiviral No
Prediction 0.817585