Chemoinformaics analysis of QUERCETIN-3-TRIGLUCOSIDE
Molecular Weight | 788.661 | nRot | 10 |
Heavy Atom Molecular Weight | 748.341 | nRig | 36 |
Exact Molecular Weight | 788.201 | nRing | 6 |
Solubility: LogS | -1.568 | nHRing | 4 |
Solubility: LogP | -2.663 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 22 | 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 | 22 | No. of Arom Bond | 17 |
nHA | 22 | APOL | 99.4257 |
nHD | 14 | BPOL | 53.1483 |
QED | 0.086 |
Synth | 5.43 |
Natural Product Likeliness | 1.492 |
NR-PPAR-gamma | 0.904 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.984 |
HIA | 0.997 |
CACO-2 | -6.459 |
MDCK | 0.000136375 |
BBB | 0.353 |
PPB | 0.776617 |
VDSS | 0.552 |
FU | 0.307904 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.138 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0 |
CL | 0.912 |
T12 | 0.465 |
hERG | 0.044 |
Ames | 0.477 |
ROA | 0.032 |
SkinSen | 0.015 |
Carcinogencity | 0.039 |
EI | 0.006 |
Respiratory | 0.003 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.752157 |