Chemoinformaics analysis of 5-ACETYL-2-METHYL-PYRIDINE
Molecular Weight | 135.166 | nRot | 1 |
Heavy Atom Molecular Weight | 126.094 | nRig | 7 |
Exact Molecular Weight | 135.068 | nRing | 1 |
Solubility: LogS | -0.309 | nHRing | 1 |
Solubility: LogP | 0.716 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 21.2631 |
nHD | 0 | BPOL | 11.0369 |
QED | 0.547 |
Synth | 1.779 |
Natural Product Likeliness | -1.244 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.451 |
MDCK | 0.0000283 |
BBB | 0.972 |
PPB | 0.458356 |
VDSS | 1.392 |
FU | 0.608044 |
CYP1A2-inh | 0.894 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.251 |
CYP2c19-sub | 0.595 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.625 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.745 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.303 |
CL | 4.293 |
T12 | 0.493 |
hERG | 0.03 |
Ames | 0.021 |
ROA | 0.861 |
SkinSen | 0.308 |
Carcinogencity | 0.758 |
EI | 0.987 |
Respiratory | 0.16 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.889946 |