Chemoinformaics analysis of 2-Pentylpyridine
Molecular Weight | 149.237 | nRot | 4 |
Heavy Atom Molecular Weight | 134.117 | nRig | 34 |
Exact Molecular Weight | 149.12 | nRing | 1 |
Solubility: LogS | -3.075 | nHRing | 1 |
Solubility: LogP | 4.135 | 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 | 0.218 |
Synth | 3.966 |
Natural Product Likeliness | 0.923 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.095 |
HIA | 0.033 |
CACO-2 | -5.779 |
MDCK | 0.00000682 |
BBB | 0.074 |
PPB | 0.946953 |
VDSS | 0.889 |
FU | 0.0871703 |
CYP1A2-inh | 0.171 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.241 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.588 |
CYP2d6-inh | 0.19 |
CYP2d6-sub | 0.954 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.94 |
CL | 11.46 |
T12 | 0.412 |
hERG | 0.948 |
Ames | 0.183 |
ROA | 0.276 |
SkinSen | 0.824 |
Carcinogencity | 0.035 |
EI | 0.004 |
Respiratory | 0.515 |
NR-Aromatase | 0.187 |
Antiviral | No |
Prediction | 0.907752 |