Chemoinformaics analysis of 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-
Molecular Weight | 462.407 | nRot | 5 |
Heavy Atom Molecular Weight | 440.231 | nRig | 24 |
Exact Molecular Weight | 462.116 | nRing | 4 |
Solubility: LogS | -4.125 | nHRing | 2 |
Solubility: LogP | 0.934 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | 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 | 60.2314 |
nHD | 6 | BPOL | 29.8826 |
QED | 0.282 |
Synth | 3.798 |
Natural Product Likeliness | 1.666 |
NR-PPAR-gamma | 0.388 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.107 |
Pgp-sub | 0.28 |
HIA | 0.32 |
CACO-2 | -6.045 |
MDCK | 0.0000158 |
BBB | 0.05 |
PPB | 0.864237 |
VDSS | 0.785 |
FU | 0.128631 |
CYP1A2-inh | 0.289 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.359 |
CYP2d6-inh | 0.19 |
CYP2d6-sub | 0.303 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.042 |
CL | 5.4 |
T12 | 0.849 |
hERG | 0.09 |
Ames | 0.817 |
ROA | 0.049 |
SkinSen | 0.482 |
Carcinogencity | 0.101 |
EI | 0.125 |
Respiratory | 0.025 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.887508 |