Chemoinformaics analysis of Piperbetol
Molecular Weight | 386.444 | nRot | 6 |
Heavy Atom Molecular Weight | 360.236 | nRig | 18 |
Exact Molecular Weight | 386.173 | nRing | 3 |
Solubility: LogS | -3.529 | nHRing | 0 |
Solubility: LogP | 2.471 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 58.8886 |
nHD | 1 | BPOL | 33.0274 |
QED | 0.596 |
Synth | 5.06 |
Natural Product Likeliness | 2.249 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.925 |
Pgp-sub | 0 |
HIA | 0.021 |
CACO-2 | -4.612 |
MDCK | 0.0000302 |
BBB | 0.73 |
PPB | 0.876556 |
VDSS | 0.914 |
FU | 0.147292 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.753 |
CYP2c19-inh | 0.293 |
CYP2c19-sub | 0.758 |
CYP2c9-inh | 0.274 |
CYP2c9-sub | 0.383 |
CYP2d6-inh | 0.756 |
CYP2d6-sub | 0.395 |
CYP3a4-inh | 0.932 |
CYP3a4-sub | 0.535 |
CL | 9.091 |
T12 | 0.585 |
hERG | 0.106 |
Ames | 0.032 |
ROA | 0.935 |
SkinSen | 0.672 |
Carcinogencity | 0.834 |
EI | 0.152 |
Respiratory | 0.959 |
NR-Aromatase | 0.04 |
Antiviral | No |
Prediction | 0.663257 |