Chemoinformaics analysis of Pongaglabol
Molecular Weight | 278.263 | nRot | 1 |
Heavy Atom Molecular Weight | 268.183 | nRig | 22 |
Exact Molecular Weight | 278.058 | nRing | 4 |
Solubility: LogS | -4.537 | nHRing | 2 |
Solubility: LogP | 4.44 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 19 |
No. of Oxygen atom | 4 | No. of Arom Bond | 21 |
nHA | 4 | APOL | 38.2659 |
nHD | 1 | BPOL | 14.3721 |
QED | 0.573 |
Synth | 2.353 |
Natural Product Likeliness | 1.25 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.071 |
Pgp-sub | 0.84 |
HIA | 0.01 |
CACO-2 | -4.847 |
MDCK | 0.0000186 |
BBB | 0.012 |
PPB | 0.960538 |
VDSS | 0.695 |
FU | 0.0502115 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.855 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.715 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.627 |
CYP2d6-sub | 0.673 |
CYP3a4-inh | 0.474 |
CYP3a4-sub | 0.126 |
CL | 4.613 |
T12 | 0.287 |
hERG | 0.026 |
Ames | 0.345 |
ROA | 0.479 |
SkinSen | 0.741 |
Carcinogencity | 0.738 |
EI | 0.873 |
Respiratory | 0.723 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.604999 |