Chemoinformaics analysis of QUERCETOL
Molecular Weight | 302.238 | nRot | 1 |
Heavy Atom Molecular Weight | 292.158 | nRig | 18 |
Exact Molecular Weight | 302.043 | nRing | 3 |
Solubility: LogS | -3.671 | nHRing | 1 |
Solubility: LogP | 2.155 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 37.3319 |
nHD | 5 | BPOL | 12.6361 |
QED | 0.434 |
Synth | 2.545 |
Natural Product Likeliness | 1.701 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.005 |
HIA | 0.014 |
CACO-2 | -5.204 |
MDCK | 0.00000769 |
BBB | 0.008 |
PPB | 0.954962 |
VDSS | 0.579 |
FU | 0.0742325 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.598 |
CYP2c9-sub | 0.643 |
CYP2d6-inh | 0.411 |
CYP2d6-sub | 0.205 |
CYP3a4-inh | 0.348 |
CYP3a4-sub | 0.046 |
CL | 8.284 |
T12 | 0.929 |
hERG | 0.099 |
Ames | 0.657 |
ROA | 0.065 |
SkinSen | 0.919 |
Carcinogencity | 0.05 |
EI | 0.936 |
Respiratory | 0.072 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.734112 |