Chemoinformaics analysis of Zapotidine
Molecular Weight | 167.237 | nRot | 0 |
Heavy Atom Molecular Weight | 158.165 | nRig | 11 |
Exact Molecular Weight | 167.052 | nRing | 2 |
Solubility: LogS | -0.55 | nHRing | 2 |
Solubility: LogP | 0.683 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 23.8911 |
nHD | 0 | BPOL | 14.8189 |
QED | 0.525 |
Synth | 3.456 |
Natural Product Likeliness | -1.107 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.486 |
MDCK | 0.0000366 |
BBB | 0.749 |
PPB | 0.41155 |
VDSS | 1.206 |
FU | 0.571754 |
CYP1A2-inh | 0.412 |
CYP1A2-sub | 0.728 |
CYP2c19-inh | 0.523 |
CYP2c19-sub | 0.697 |
CYP2c9-inh | 0.131 |
CYP2c9-sub | 0.562 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.437 |
CYP3a4-inh | 0.395 |
CYP3a4-sub | 0.661 |
CL | 6.055 |
T12 | 0.886 |
hERG | 0.029 |
Ames | 0.015 |
ROA | 0.086 |
SkinSen | 0.93 |
Carcinogencity | 0.736 |
EI | 0.022 |
Respiratory | 0.383 |
NR-Aromatase | 0.722 |
Antiviral | No |
Prediction | 0.882299 |