Chemoinformaics analysis of 3-Butylpyridine
Molecular Weight | 135.21 | nRot | 3 |
Heavy Atom Molecular Weight | 122.106 | nRig | 6 |
Exact Molecular Weight | 135.105 | nRing | 1 |
Solubility: LogS | -1.592 | nHRing | 1 |
Solubility: LogP | 2.701 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | 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 | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 24.7983 |
nHD | 0 | BPOL | 14.1817 |
QED | 0.62 |
Synth | 1.577 |
Natural Product Likeliness | -0.747 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.167 |
MDCK | 0.0000342 |
BBB | 0.964 |
PPB | 0.684255 |
VDSS | 1.677 |
FU | 0.282999 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.707 |
CYP2c19-inh | 0.911 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.544 |
CYP2c9-sub | 0.668 |
CYP2d6-inh | 0.381 |
CYP2d6-sub | 0.307 |
CYP3a4-inh | 0.614 |
CYP3a4-sub | 0.367 |
CL | 11.496 |
T12 | 0.736 |
hERG | 0.066 |
Ames | 0.007 |
ROA | 0.643 |
SkinSen | 0.926 |
Carcinogencity | 0.205 |
EI | 0.987 |
Respiratory | 0.662 |
NR-Aromatase | 0.687 |
Antiviral | No |
Prediction | 0.928728 |