Chemoinformaics analysis of 3-PYRIDINECARBOXYLIC ACID, 5-ETHENYL-, METHYL ESTER
Molecular Weight | 163.176 | nRot | 2 |
Heavy Atom Molecular Weight | 154.104 | nRig | 8 |
Exact Molecular Weight | 163.063 | nRing | 1 |
Solubility: LogS | -1.97 | nHRing | 1 |
Solubility: LogP | 1.565 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 23.7351 |
nHD | 0 | BPOL | 12.7729 |
QED | 0.62 |
Synth | 2.269 |
Natural Product Likeliness | -0.24 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.488 |
MDCK | 0.0000308 |
BBB | 0.898 |
PPB | 0.735336 |
VDSS | 1.197 |
FU | 0.329383 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.749 |
CYP2c19-inh | 0.148 |
CYP2c19-sub | 0.641 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.223 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.728 |
CYP3a4-inh | 0.287 |
CYP3a4-sub | 0.254 |
CL | 12.085 |
T12 | 0.866 |
hERG | 0.036 |
Ames | 0.006 |
ROA | 0.455 |
SkinSen | 0.834 |
Carcinogencity | 0.762 |
EI | 0.935 |
Respiratory | 0.166 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.867742 |