Chemoinformaics analysis of Zanthoxyphylline
Molecular Weight | 340.443 | nRot | 3 |
Heavy Atom Molecular Weight | 314.235 | nRig | 20 |
Exact Molecular Weight | 340.191 | nRing | 4 |
Solubility: LogS | 0.476 | nHRing | 1 |
Solubility: LogP | 0.744 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 55.9126 |
nHD | 0 | BPOL | 33.5714 |
QED | 0.799 |
Synth | 3.339 |
Natural Product Likeliness | 1.656 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.878 |
CACO-2 | -5.391 |
MDCK | 0.0000267 |
BBB | 0.21 |
PPB | 0.629461 |
VDSS | 2.359 |
FU | 0.359521 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.712 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.949 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.907 |
CL | 4.046 |
T12 | 0.733 |
hERG | 0.126 |
Ames | 0.268 |
ROA | 0.942 |
SkinSen | 0.037 |
Carcinogencity | 0.033 |
EI | 0.019 |
Respiratory | 0.899 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.735233 |