Chemoinformaics analysis of quercitroside
Molecular Weight | 448.38 | nRot | 3 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -4.396 | nHRing | 2 |
Solubility: LogP | 1.53 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 57.2279 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.276 |
Synth | 4.008 |
Natural Product Likeliness | 2.165 |
NR-PPAR-gamma | 0.779 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.985 |
HIA | 0.372 |
CACO-2 | -6.223 |
MDCK | 0.00000782 |
BBB | 0.011 |
PPB | 0.91967 |
VDSS | 0.849 |
FU | 0.116628 |
CYP1A2-inh | 0.482 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.246 |
CYP2c9-sub | 0.587 |
CYP2d6-inh | 0.352 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.012 |
CL | 6.124 |
T12 | 0.839 |
hERG | 0.025 |
Ames | 0.818 |
ROA | 0.102 |
SkinSen | 0.92 |
Carcinogencity | 0.037 |
EI | 0.817 |
Respiratory | 0.061 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.85892 |