Chemoinformaics analysis of Protopanaxatriol
Molecular Weight | 476.742 | nRot | 4 |
Heavy Atom Molecular Weight | 424.326 | nRig | 16 |
Exact Molecular Weight | 476.387 | nRing | 4 |
Solubility: LogS | -2.842 | nHRing | 0 |
Solubility: LogP | 1.526 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 87.9812 |
nHD | 4 | BPOL | 52.1668 |
QED | 0.688 |
Synth | 3.391 |
Natural Product Likeliness | 1.779 |
NR-PPAR-gamma | 0.311 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.014 |
HIA | 0.077 |
CACO-2 | -4.97 |
MDCK | 0.0000313 |
BBB | 0.079 |
PPB | 0.74549 |
VDSS | 1.112 |
FU | 0.187985 |
CYP1A2-inh | 0.857 |
CYP1A2-sub | 0.765 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.331 |
CYP2c9-inh | 0.328 |
CYP2c9-sub | 0.444 |
CYP2d6-inh | 0.611 |
CYP2d6-sub | 0.356 |
CYP3a4-inh | 0.279 |
CYP3a4-sub | 0.286 |
CL | 10.283 |
T12 | 0.592 |
hERG | 0.016 |
Ames | 0.167 |
ROA | 0.557 |
SkinSen | 0.122 |
Carcinogencity | 0.815 |
EI | 0.019 |
Respiratory | 0.035 |
NR-Aromatase | 0.754 |
Antiviral | No |
Prediction | 0.644873 |