Chemoinformaics analysis of 4-METHYL-PYRIDINE


Molecular Weight 93.129 nRot 0
Heavy Atom Molecular Weight 86.073 nRig 6
Exact Molecular Weight 93.0578 nRing 1
Solubility: LogS 0.723 nHRing 1
Solubility: LogP 1.189 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 15.7876
nHD 0 BPOL 8.16245
QED 0.472
Synth 1.582
Natural Product Likeliness -1.311
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.014
MDCK 0.0000389
BBB 0.788
PPB 0.384415
VDSS 1.577
FU 0.677705
CYP1A2-inh 0.945
CYP1A2-sub 0.521
CYP2c19-inh 0.835
CYP2c19-sub 0.77
CYP2c9-inh 0.21
CYP2c9-sub 0.317
CYP2d6-inh 0.477
CYP2d6-sub 0.389
CYP3a4-inh 0.454
CYP3a4-sub 0.409
CL 11.469
T12 0.762
hERG 0.032
Ames 0.068
ROA 0.865
SkinSen 0.925
Carcinogencity 0.362
EI 0.996
Respiratory 0.782
NR-Aromatase 0.039
Antiviral No
Prediction 0.901349