Chemoinformaics analysis of 2-VINYL-PYRIDINE
Molecular Weight | 105.14 | nRot | 1 |
Heavy Atom Molecular Weight | 98.084 | nRig | 7 |
Exact Molecular Weight | 105.058 | nRing | 1 |
Solubility: LogS | -0.476 | nHRing | 1 |
Solubility: LogP | 1.29 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | 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 | 7 | 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 | 17.4576 |
nHD | 0 | BPOL | 8.16245 |
QED | 0.53 |
Synth | 2.264 |
Natural Product Likeliness | -0.861 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.249 |
MDCK | 0.0000397 |
BBB | 0.808 |
PPB | 0.441323 |
VDSS | 1.847 |
FU | 0.52147 |
CYP1A2-inh | 0.743 |
CYP1A2-sub | 0.2 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.5 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.812 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.805 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.249 |
CL | 5.582 |
T12 | 0.694 |
hERG | 0.022 |
Ames | 0.101 |
ROA | 0.483 |
SkinSen | 0.829 |
Carcinogencity | 0.503 |
EI | 0.995 |
Respiratory | 0.905 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.882779 |