Chemoinformaics analysis of Piperene
Molecular Weight | 285.343 | nRot | 3 |
Heavy Atom Molecular Weight | 266.191 | nRig | 19 |
Exact Molecular Weight | 285.137 | nRing | 3 |
Solubility: LogS | -4.11 | nHRing | 2 |
Solubility: LogP | 3.454 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | 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 | 44.5651 |
nHD | 0 | BPOL | 25.1109 |
QED | 0.633 |
Synth | 2.344 |
Natural Product Likeliness | 0.125 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.953 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.805 |
MDCK | 0.0000261 |
BBB | 0.381 |
PPB | 0.967904 |
VDSS | 0.833 |
FU | 0.0334643 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.715 |
CYP2c19-inh | 0.668 |
CYP2c19-sub | 0.505 |
CYP2c9-inh | 0.282 |
CYP2c9-sub | 0.642 |
CYP2d6-inh | 0.836 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.907 |
CYP3a4-sub | 0.274 |
CL | 10.873 |
T12 | 0.655 |
hERG | 0.639 |
Ames | 0.816 |
ROA | 0.629 |
SkinSen | 0.967 |
Carcinogencity | 0.804 |
EI | 0.108 |
Respiratory | 0.968 |
NR-Aromatase | 0.255 |
Antiviral | Yes |
Prediction | 0.707192 |