Chemoinformaics analysis of Quercetin 3-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside
Molecular Weight | 756.663 | nRot | 8 |
Heavy Atom Molecular Weight | 716.343 | nRig | 36 |
Exact Molecular Weight | 756.211 | nRing | 6 |
Solubility: LogS | -3.195 | nHRing | 4 |
Solubility: LogP | -1.387 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 20 | No. of Arom Bond | 17 |
nHA | 20 | APOL | 97.8217 |
nHD | 12 | BPOL | 53.1483 |
QED | 0.103 |
Synth | 5.397 |
Natural Product Likeliness | 1.9 |
NR-PPAR-gamma | 0.959 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.99 |
HIA | 0.981 |
CACO-2 | -6.376 |
MDCK | 0.000102455 |
BBB | 0.144 |
PPB | 0.804385 |
VDSS | 0.614 |
FU | 0.259333 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.292 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.001 |
CL | 0.726 |
T12 | 0.383 |
hERG | 0.008 |
Ames | 0.668 |
ROA | 0.036 |
SkinSen | 0.017 |
Carcinogencity | 0.076 |
EI | 0.005 |
Respiratory | 0.009 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.780055 |