Chemoinformaics analysis of quercitin-3-rhamnoside
Molecular Weight | 312.413 | nRot | 1 |
Heavy Atom Molecular Weight | 288.221 | nRig | 1 |
Exact Molecular Weight | 312.184 | nRing | 5 |
Solubility: LogS | -7.552 | nHRing | 4 |
Solubility: LogP | 11.452 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 51.537 |
nHD | 1 | BPOL | 28.663 |
QED | 0.114 |
Synth | 2.43 |
Natural Product Likeliness | 0.314 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.195 |
MDCK | 0.00000477 |
BBB | 0.018 |
PPB | 0.980393 |
VDSS | 3.808 |
FU | 0.0113409 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.136 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.18 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.242 |
CYP3a4-sub | 0.027 |
CL | 4.653 |
T12 | 0.015 |
hERG | 0.644 |
Ames | 0.007 |
ROA | 0.012 |
SkinSen | 0.973 |
Carcinogencity | 0.019 |
EI | 0.906 |
Respiratory | 0.659 |
NR-Aromatase | 0.131 |
Antiviral | No |
Prediction | 0.643959 |