Chemoinformaics analysis of GLUCOVANILLIC-ACID
Molecular Weight | 465.631 | nRot | 6 |
Heavy Atom Molecular Weight | 422.287 | nRig | 22 |
Exact Molecular Weight | 465.309 | nRing | 4 |
Solubility: LogS | -4.749 | nHRing | 0 |
Solubility: LogP | 1.369 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 78.0041 |
nHD | 5 | BPOL | 45.4439 |
QED | 0.41 |
Synth | 4.608 |
Natural Product Likeliness | 2.23 |
NR-PPAR-gamma | 0.312 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.901 |
Pgp-sub | 0.013 |
HIA | 0.584 |
CACO-2 | -5.333 |
MDCK | 0.000101715 |
BBB | 0.764 |
PPB | 0.44026 |
VDSS | 0.412 |
FU | 0.295237 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.37 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.811 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.183 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.085 |
CL | 11.1 |
T12 | 0.791 |
hERG | 0.044 |
Ames | 0.01 |
ROA | 0.197 |
SkinSen | 0.14 |
Carcinogencity | 0.018 |
EI | 0.006 |
Respiratory | 0.125 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.867406 |