Chemoinformaics analysis of 3-PENTYL-PYRIDINE
Molecular Weight | 149.237 | nRot | 4 |
Heavy Atom Molecular Weight | 134.117 | nRig | 6 |
Exact Molecular Weight | 149.12 | nRing | 1 |
Solubility: LogS | -2.184 | nHRing | 1 |
Solubility: LogP | 3.213 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 27.8019 |
nHD | 0 | BPOL | 16.1881 |
QED | 0.6 |
Synth | 1.582 |
Natural Product Likeliness | -0.464 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.217 |
MDCK | 0.0000288 |
BBB | 0.981 |
PPB | 0.794985 |
VDSS | 1.706 |
FU | 0.194173 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.669 |
CYP2c19-inh | 0.937 |
CYP2c19-sub | 0.633 |
CYP2c9-inh | 0.702 |
CYP2c9-sub | 0.723 |
CYP2d6-inh | 0.441 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.738 |
CYP3a4-sub | 0.357 |
CL | 10.851 |
T12 | 0.692 |
hERG | 0.076 |
Ames | 0.007 |
ROA | 0.54 |
SkinSen | 0.937 |
Carcinogencity | 0.166 |
EI | 0.987 |
Respiratory | 0.743 |
NR-Aromatase | 0.86 |
Antiviral | No |
Prediction | 0.907752 |