Chemoinformaics analysis of [(3S,4S,6S)-3,4,5-TRIHYDROXY-6-[5-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-7-METHOXYCHROMENYLIUM-3-YL]OXYOXAN-2-YL]METHYL (E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE
Molecular Weight | 653.613 | nRot | 10 |
Heavy Atom Molecular Weight | 620.349 | nRig | 31 |
Exact Molecular Weight | 653.186 | nRing | 5 |
Solubility: LogS | -3.799 | nHRing | 2 |
Solubility: LogP | 3.445 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 3 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 14 | No. of Arom Bond | 23 |
nHA | 13 | APOL | 88.3422 |
nHD | 6 | BPOL | 46.1258 |
QED | 0.083 |
Synth | 4.459 |
Natural Product Likeliness | 1.449 |
NR-PPAR-gamma | 0.982 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.128 |
Pgp-sub | 0.967 |
HIA | 0.808 |
CACO-2 | -6.307 |
MDCK | 0.0000221 |
BBB | 0.025 |
PPB | 0.900498 |
VDSS | 0.553 |
FU | 0.203308 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.44 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.13 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.78 |
CYP2d6-inh | 0.138 |
CYP2d6-sub | 0.52 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.105 |
CL | 8.773 |
T12 | 0.828 |
hERG | 0.084 |
Ames | 0.591 |
ROA | 0.053 |
SkinSen | 0.389 |
Carcinogencity | 0.107 |
EI | 0.013 |
Respiratory | 0.043 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.931261 |