Chemoinformaics analysis of 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-
Molecular Weight | 340.284 | nRot | 2 |
Heavy Atom Molecular Weight | 324.156 | nRig | 18 |
Exact Molecular Weight | 340.079 | nRing | 3 |
Solubility: LogS | -2.943 | nHRing | 2 |
Solubility: LogP | 0.355 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | 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 | 42.9367 |
nHD | 5 | BPOL | 22.1273 |
QED | 0.483 |
Synth | 3.993 |
Natural Product Likeliness | 2.166 |
NR-PPAR-gamma | 0.044 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.994 |
HIA | 0.309 |
CACO-2 | -6.242 |
MDCK | 0.0000209 |
BBB | 0.052 |
PPB | 0.798887 |
VDSS | 1.032 |
FU | 0.216851 |
CYP1A2-inh | 0.173 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.71 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.015 |
CL | 5.215 |
T12 | 0.854 |
hERG | 0.031 |
Ames | 0.567 |
ROA | 0.266 |
SkinSen | 0.833 |
Carcinogencity | 0.15 |
EI | 0.491 |
Respiratory | 0.173 |
NR-Aromatase | 0.093 |
Antiviral | Yes |
Prediction | 0.605501 |