Chemoinformaics analysis of POGOPYRONE A
Molecular Weight | 272.256 | nRot | 3 |
Heavy Atom Molecular Weight | 260.16 | nRig | 15 |
Exact Molecular Weight | 272.068 | nRing | 2 |
Solubility: LogS | -3.321 | nHRing | 1 |
Solubility: LogP | 1.636 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 37.0615 |
nHD | 2 | BPOL | 15.5105 |
QED | 0.68 |
Synth | 2.377 |
Natural Product Likeliness | 0.376 |
NR-PPAR-gamma | 0.704 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.615 |
MDCK | 0.0000275 |
BBB | 0.079 |
PPB | 0.833586 |
VDSS | 0.846 |
FU | 0.100913 |
CYP1A2-inh | 0.742 |
CYP1A2-sub | 0.179 |
CYP2c19-inh | 0.22 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.555 |
CYP2c9-sub | 0.801 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.187 |
CL | 1.894 |
T12 | 0.514 |
hERG | 0.022 |
Ames | 0.081 |
ROA | 0.586 |
SkinSen | 0.376 |
Carcinogencity | 0.483 |
EI | 0.588 |
Respiratory | 0.879 |
NR-Aromatase | 0.059 |
Antiviral | Yes |
Prediction | 0.70159 |