Chemoinformaics analysis of Quinovic acid 3-O-(6-deoxy-beta-D-glucopyranoside) 28-O-beta-D-glucopyranosyl ester
Molecular Weight | 794.976 | nRot | 6 |
Heavy Atom Molecular Weight | 728.448 | nRig | 40 |
Exact Molecular Weight | 794.445 | nRing | 7 |
Solubility: LogS | -3.475 | nHRing | 2 |
Solubility: LogP | 2.706 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 125.376 |
nHD | 8 | BPOL | 74.8917 |
QED | 0.11 |
Synth | 5.906 |
Natural Product Likeliness | 2.638 |
NR-PPAR-gamma | 0.863 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.095 |
Pgp-sub | 0.008 |
HIA | 0.934 |
CACO-2 | -5.93 |
MDCK | 0.000108511 |
BBB | 0.071 |
PPB | 0.915798 |
VDSS | 0.617 |
FU | 0.0565383 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.117 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.055 |
CL | 1.117 |
T12 | 0.015 |
hERG | 0 |
Ames | 0.11 |
ROA | 0.448 |
SkinSen | 0.001 |
Carcinogencity | 0.018 |
EI | 0.003 |
Respiratory | 0.412 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.842514 |