Chemoinformaics analysis of [(2r,3r,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Weight | 654.618 | nRot | 11 |
Heavy Atom Molecular Weight | 616.314 | nRig | 26 |
Exact Molecular Weight | 654.216 | nRing | 4 |
Solubility: LogS | -2.16 | nHRing | 2 |
Solubility: LogP | 0.216 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 88.2701 |
nHD | 9 | BPOL | 49.4059 |
QED | 0.081 |
Synth | 4.963 |
Natural Product Likeliness | 1.716 |
NR-PPAR-gamma | 0.269 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.998 |
HIA | 0.972 |
CACO-2 | -6.634 |
MDCK | 0.000033 |
BBB | 0.082 |
PPB | 0.932277 |
VDSS | 0.301 |
FU | 0.0894051 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.11 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.028 |
CL | 1.4 |
T12 | 0.727 |
hERG | 0.239 |
Ames | 0.735 |
ROA | 0.107 |
SkinSen | 0.971 |
Carcinogencity | 0.038 |
EI | 0.038 |
Respiratory | 0.042 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.721282 |