Chemoinformaics analysis of Glucovanillin
Molecular Weight | 314.29 | nRot | 5 |
Heavy Atom Molecular Weight | 296.146 | nRig | 13 |
Exact Molecular Weight | 314.1 | nRing | 2 |
Solubility: LogS | -1.462 | nHRing | 1 |
Solubility: LogP | -0.762 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 41.7983 |
nHD | 4 | BPOL | 24.1337 |
QED | 0.493 |
Synth | 3.477 |
Natural Product Likeliness | 1.709 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.099 |
HIA | 0.866 |
CACO-2 | -5.668 |
MDCK | 0.000248287 |
BBB | 0.718 |
PPB | 0.307557 |
VDSS | 0.39 |
FU | 0.568145 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.555 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.358 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.03 |
CL | 2.296 |
T12 | 0.561 |
hERG | 0.044 |
Ames | 0.083 |
ROA | 0.017 |
SkinSen | 0.031 |
Carcinogencity | 0.044 |
EI | 0.017 |
Respiratory | 0.068 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.734812 |