Chemoinformaics analysis of Volubiloside B
Molecular Weight | 807.001 | nRot | 6 |
Heavy Atom Molecular Weight | 748.537 | nRig | 6 |
Exact Molecular Weight | 806.425 | nRing | 11 |
Solubility: LogS | -2.549 | nHRing | 7 |
Solubility: LogP | 3.449 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 8 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 47 | 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 | 127.98 |
nHD | 0 | BPOL | 76.31 |
QED | 0.585 |
Synth | 2.387 |
Natural Product Likeliness | 0.354 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.021 |
HIA | 0.004 |
CACO-2 | -4.434 |
MDCK | 0.0000101 |
BBB | 0.95 |
PPB | 0.549486 |
VDSS | 1.95 |
FU | 0.576748 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.825 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.97 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.413 |
CL | 8.091 |
T12 | 0.41 |
hERG | 0.251 |
Ames | 0.009 |
ROA | 0.744 |
SkinSen | 0.92 |
Carcinogencity | 0.18 |
EI | 0.504 |
Respiratory | 0.952 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.917786 |