Chemoinformaics analysis of 2-(3,4-DIHYDROXYPHENYL)ETHYL (4S,5E,6S)-4-[2-[2-(3,4-DIHYDROXYPHENYL)ETHOXY]-2-OXOETHYL]-5-ETHYLIDENE-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4H-PYRAN-3-CARBOXYLATE
Molecular Weight | 662.641 | nRot | 12 |
Heavy Atom Molecular Weight | 624.337 | nRig | 6 |
Exact Molecular Weight | 662.221 | nRing | 4 |
Solubility: LogS | -0.011 | nHRing | 2 |
Solubility: LogP | 0.781 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 90.8081 |
nHD | 8 | BPOL | 48.5379 |
QED | 0.491 |
Synth | 1.527 |
Natural Product Likeliness | 0.593 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.02 |
HIA | 0.011 |
CACO-2 | -4.511 |
MDCK | 0.0000139 |
BBB | 0.049 |
PPB | 0.470973 |
VDSS | 1.367 |
FU | 0.480484 |
CYP1A2-inh | 0.291 |
CYP1A2-sub | 0.263 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.107 |
CYP2d6-sub | 0.845 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.217 |
CL | 17.252 |
T12 | 0.903 |
hERG | 0.02 |
Ames | 0.106 |
ROA | 0.932 |
SkinSen | 0.91 |
Carcinogencity | 0.721 |
EI | 0.982 |
Respiratory | 0.466 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.882913 |