Chemoinformaics analysis of Pongapinnol A
Molecular Weight | 338.315 | nRot | 3 |
Heavy Atom Molecular Weight | 324.203 | nRig | 22 |
Exact Molecular Weight | 338.079 | nRing | 4 |
Solubility: LogS | -4.249 | nHRing | 2 |
Solubility: LogP | 3.798 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 6 | No. of Arom Bond | 21 |
nHA | 6 | APOL | 45.8771 |
nHD | 1 | BPOL | 21.8569 |
QED | 0.609 |
Synth | 2.59 |
Natural Product Likeliness | 1.221 |
NR-PPAR-gamma | 0.576 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.834 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.776 |
MDCK | 0.0000278 |
BBB | 0.008 |
PPB | 0.870517 |
VDSS | 0.692 |
FU | 0.106848 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.902 |
CYP2c19-inh | 0.93 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.804 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.767 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.898 |
CYP3a4-sub | 0.146 |
CL | 6.754 |
T12 | 0.632 |
hERG | 0.026 |
Ames | 0.216 |
ROA | 0.307 |
SkinSen | 0.249 |
Carcinogencity | 0.239 |
EI | 0.451 |
Respiratory | 0.786 |
NR-Aromatase | 0.888 |
Antiviral | Yes |
Prediction | 0.718293 |