Chemoinformaics analysis of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
Molecular Weight | 490.417 | nRot | 4 |
Heavy Atom Molecular Weight | 468.241 | nRig | 25 |
Exact Molecular Weight | 490.111 | nRing | 4 |
Solubility: LogS | -3.9 | nHRing | 2 |
Solubility: LogP | 0.685 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | 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 | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 62.7034 |
nHD | 7 | BPOL | 29.0146 |
QED | 0.195 |
Synth | 4.157 |
Natural Product Likeliness | 2.244 |
NR-PPAR-gamma | 0.952 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.853 |
HIA | 0.942 |
CACO-2 | -6.199 |
MDCK | 0.0000201 |
BBB | 0.022 |
PPB | 0.873495 |
VDSS | 0.936 |
FU | 0.16317 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.235 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.025 |
CL | 2.417 |
T12 | 0.832 |
hERG | 0.034 |
Ames | 0.613 |
ROA | 0.092 |
SkinSen | 0.304 |
Carcinogencity | 0.04 |
EI | 0.092 |
Respiratory | 0.033 |
NR-Aromatase | 0.912 |
Antiviral | Yes |
Prediction | 0.920818 |