Chemoinformaics analysis of Volubiloside A
Molecular Weight | 792.974 | nRot | 6 |
Heavy Atom Molecular Weight | 736.526 | nRig | 17 |
Exact Molecular Weight | 792.41 | nRing | 11 |
Solubility: LogS | -2.77 | nHRing | 7 |
Solubility: LogP | 0.389 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 8 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 46 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 8 | No. of Arom Bond | 16 |
nHA | 11 | APOL | 124.976 |
nHD | 1 | BPOL | 73.1636 |
QED | 0.615 |
Synth | 2.875 |
Natural Product Likeliness | -0.108 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.027 |
HIA | 0.014 |
CACO-2 | -5.192 |
MDCK | 0.00000716 |
BBB | 0.189 |
PPB | 0.721545 |
VDSS | 1.421 |
FU | 0.339584 |
CYP1A2-inh | 0.094 |
CYP1A2-sub | 0.67 |
CYP2c19-inh | 0.27 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.158 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.492 |
CYP3a4-sub | 0.494 |
CL | 9.702 |
T12 | 0.898 |
hERG | 0.087 |
Ames | 0.061 |
ROA | 0.985 |
SkinSen | 0.891 |
Carcinogencity | 0.068 |
EI | 0.331 |
Respiratory | 0.979 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.923255 |