Chemoinformaics analysis of PIPERICINE
Molecular Weight | 335.576 | nRot | 16 |
Heavy Atom Molecular Weight | 294.248 | nRig | 3 |
Exact Molecular Weight | 335.319 | nRing | 0 |
Solubility: LogS | -4.889 | nHRing | 0 |
Solubility: LogP | 7.442 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 65.9805 |
nHD | 1 | BPOL | 42.5695 |
QED | 0.251 |
Synth | 2.475 |
Natural Product Likeliness | 0.744 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.749 |
MDCK | 0.0000118 |
BBB | 0.234 |
PPB | 0.983982 |
VDSS | 1.058 |
FU | 0.0209161 |
CYP1A2-inh | 0.205 |
CYP1A2-sub | 0.322 |
CYP2c19-inh | 0.533 |
CYP2c19-sub | 0.609 |
CYP2c9-inh | 0.299 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.407 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.793 |
CYP3a4-sub | 0.155 |
CL | 4.223 |
T12 | 0.266 |
hERG | 0.645 |
Ames | 0.013 |
ROA | 0.107 |
SkinSen | 0.979 |
Carcinogencity | 0.089 |
EI | 0.674 |
Respiratory | 0.962 |
NR-Aromatase | 0.055 |
Antiviral | Yes |
Prediction | 0.704731 |