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 |