Chemoinformaics analysis of PIPERYLINE
Molecular Weight | 271.316 | nRot | 3 |
Heavy Atom Molecular Weight | 254.18 | nRig | 18 |
Exact Molecular Weight | 271.121 | nRing | 3 |
Solubility: LogS | -3.604 | nHRing | 2 |
Solubility: LogP | 3.011 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 41.5615 |
nHD | 0 | BPOL | 23.1045 |
QED | 0.626 |
Synth | 2.351 |
Natural Product Likeliness | 0.149 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.923 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.779 |
MDCK | 0.0000254 |
BBB | 0.452 |
PPB | 0.960683 |
VDSS | 0.925 |
FU | 0.0409226 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.489 |
CYP2c19-sub | 0.506 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.587 |
CYP2d6-inh | 0.811 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.87 |
CYP3a4-sub | 0.292 |
CL | 11.152 |
T12 | 0.72 |
hERG | 0.599 |
Ames | 0.848 |
ROA | 0.664 |
SkinSen | 0.964 |
Carcinogencity | 0.816 |
EI | 0.109 |
Respiratory | 0.968 |
NR-Aromatase | 0.215 |
Antiviral | Yes |
Prediction | 0.668386 |