Chemoinformaics analysis of 4H-1-Benzopyran-4-one, 7-(beta-D-galactopyranosyloxy)-6-methoxy-
Molecular Weight | 354.311 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 18 |
Exact Molecular Weight | 354.095 | nRing | 3 |
Solubility: LogS | -2.153 | nHRing | 2 |
Solubility: LogP | -0.322 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 45.9403 |
nHD | 4 | BPOL | 25.8697 |
QED | 0.543 |
Synth | 3.713 |
Natural Product Likeliness | 1.755 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.681 |
HIA | 0.556 |
CACO-2 | -6.09 |
MDCK | 0.0000352 |
BBB | 0.329 |
PPB | 0.568295 |
VDSS | 0.736 |
FU | 0.260164 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.701 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.365 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.346 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.043 |
CL | 3.566 |
T12 | 0.583 |
hERG | 0.233 |
Ames | 0.292 |
ROA | 0.093 |
SkinSen | 0.469 |
Carcinogencity | 0.376 |
EI | 0.054 |
Respiratory | 0.047 |
NR-Aromatase | 0.497 |
Antiviral | Yes |
Prediction | 0.633393 |