Chemoinformaics analysis of luteolin 7-O-beta-D-glucoside(1-)
Molecular Weight | 447.372 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 447.093 | nRing | 4 |
Solubility: LogS | -3.812 | nHRing | 2 |
Solubility: LogP | 0.317 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | 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 | 19 | 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 | 56.5611 |
nHD | 6 | BPOL | 26.0049 |
QED | 0.261 |
Synth | 3.924 |
Natural Product Likeliness | 1.972 |
NR-PPAR-gamma | 0.932 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.895 |
HIA | 0.864 |
CACO-2 | -6.126 |
MDCK | 0.0000294 |
BBB | 0.061 |
PPB | 0.874205 |
VDSS | 0.879 |
FU | 0.115906 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.205 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.019 |
CL | 4.318 |
T12 | 0.631 |
hERG | 0.027 |
Ames | 0.757 |
ROA | 0.034 |
SkinSen | 0.346 |
Carcinogencity | 0.569 |
EI | 0.031 |
Respiratory | 0.061 |
NR-Aromatase | 0.914 |
Antiviral | Yes |
Prediction | 0.829019 |