Chemoinformaics analysis of PANAXACOL
Molecular Weight | 278.392 | nRot | 9 |
Heavy Atom Molecular Weight | 252.184 | nRig | 3 |
Exact Molecular Weight | 278.188 | nRing | 0 |
Solubility: LogS | -3.437 | nHRing | 0 |
Solubility: LogP | 3.994 | 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 | 2 | BPOL | 26.9514 |
QED | 0.387 |
Synth | 3.966 |
Natural Product Likeliness | 1.894 |
NR-PPAR-gamma | 0.57 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.004 |
HIA | 0.57 |
CACO-2 | -4.107 |
MDCK | 0.000028 |
BBB | 0.017 |
PPB | 0.991942 |
VDSS | 1.268 |
FU | 0.0109243 |
CYP1A2-inh | 0.203 |
CYP1A2-sub | 0.604 |
CYP2c19-inh | 0.883 |
CYP2c19-sub | 0.512 |
CYP2c9-inh | 0.811 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.571 |
CYP3a4-sub | 0.066 |
CL | 9.819 |
T12 | 0.245 |
hERG | 0.007 |
Ames | 0.634 |
ROA | 0.191 |
SkinSen | 0.918 |
Carcinogencity | 0.649 |
EI | 0.479 |
Respiratory | 0.939 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.792581 |