Chemoinformaics analysis of [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
Molecular Weight | 532.454 | nRot | 5 |
Heavy Atom Molecular Weight | 508.262 | nRig | 26 |
Exact Molecular Weight | 532.122 | nRing | 4 |
Solubility: LogS | -4.043 | nHRing | 2 |
Solubility: LogP | 1.41 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 68.179 |
nHD | 6 | BPOL | 33.625 |
QED | 0.2 |
Synth | 4.224 |
Natural Product Likeliness | 2.127 |
NR-PPAR-gamma | 0.955 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0.918 |
HIA | 0.953 |
CACO-2 | -6.021 |
MDCK | 0.0000304 |
BBB | 0.015 |
PPB | 0.845712 |
VDSS | 0.797 |
FU | 0.222577 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.272 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.045 |
CL | 1.793 |
T12 | 0.845 |
hERG | 0.039 |
Ames | 0.579 |
ROA | 0.112 |
SkinSen | 0.199 |
Carcinogencity | 0.059 |
EI | 0.169 |
Respiratory | 0.026 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.914637 |