Chemoinformaics analysis of quercetin-3-O-methyl ether
Molecular Weight | 316.265 | nRot | 2 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.642 | nHRing | 1 |
Solubility: LogP | 2.494 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 40.3355 |
nHD | 4 | BPOL | 16.3785 |
QED | 0.535 |
Synth | 2.493 |
Natural Product Likeliness | 1.605 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.016 |
HIA | 0.021 |
CACO-2 | -5.011 |
MDCK | 0.00000985 |
BBB | 0.007 |
PPB | 0.945182 |
VDSS | 0.638 |
FU | 0.0925092 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.666 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.613 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.557 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.451 |
CYP3a4-sub | 0.084 |
CL | 8.978 |
T12 | 0.924 |
hERG | 0.041 |
Ames | 0.677 |
ROA | 0.114 |
SkinSen | 0.88 |
Carcinogencity | 0.045 |
EI | 0.934 |
Respiratory | 0.123 |
NR-Aromatase | 0.892 |
Antiviral | Yes |
Prediction | 0.788293 |