Chemoinformaics analysis of PANAXYTRIOL
Molecular Weight | 278.392 | nRot | 9 |
Heavy Atom Molecular Weight | 252.184 | nRig | 3 |
Exact Molecular Weight | 278.188 | nRing | 0 |
Solubility: LogS | -3.365 | nHRing | 0 |
Solubility: LogP | 3.647 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 48.1326 |
nHD | 3 | BPOL | 26.0834 |
QED | 0.343 |
Synth | 4.199 |
Natural Product Likeliness | 2.436 |
NR-PPAR-gamma | 0.8 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.914 |
CACO-2 | -4.268 |
MDCK | 0.0000274 |
BBB | 0.387 |
PPB | 0.996909 |
VDSS | 1.417 |
FU | 0.0152739 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.227 |
CYP2c19-inh | 0.893 |
CYP2c19-sub | 0.579 |
CYP2c9-inh | 0.848 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.374 |
CYP3a4-inh | 0.722 |
CYP3a4-sub | 0.085 |
CL | 7.539 |
T12 | 0.273 |
hERG | 0.001 |
Ames | 0.41 |
ROA | 0.938 |
SkinSen | 0.846 |
Carcinogencity | 0.52 |
EI | 0.552 |
Respiratory | 0.966 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.792581 |