Chemoinformaics analysis of 5-hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Molecular Weight | 446.408 | nRot | 5 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 446.121 | nRing | 4 |
Solubility: LogS | -4.067 | nHRing | 2 |
Solubility: LogP | 2.071 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | 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 | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 59.4294 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.37 |
Synth | 3.731 |
Natural Product Likeliness | 1.738 |
NR-PPAR-gamma | 0.552 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.958 |
HIA | 0.483 |
CACO-2 | -5.942 |
MDCK | 0.0000161 |
BBB | 0.054 |
PPB | 0.8488 |
VDSS | 0.941 |
FU | 0.1004 |
CYP1A2-inh | 0.523 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.728 |
CYP2d6-inh | 0.397 |
CYP2d6-sub | 0.732 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.057 |
CL | 2.36 |
T12 | 0.362 |
hERG | 0.253 |
Ames | 0.764 |
ROA | 0.025 |
SkinSen | 0.716 |
Carcinogencity | 0.336 |
EI | 0.073 |
Respiratory | 0.068 |
NR-Aromatase | 0.865 |
Antiviral | Yes |
Prediction | 0.887442 |