Chemoinformaics analysis of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular Weight | 770.734 | nRot | 13 |
Heavy Atom Molecular Weight | 724.366 | nRig | 32 |
Exact Molecular Weight | 770.263 | nRing | 5 |
Solubility: LogS | -2.58 | nHRing | 3 |
Solubility: LogP | 0.009 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 104.36 |
nHD | 10 | BPOL | 60.9035 |
QED | 0.058 |
Synth | 5.297 |
Natural Product Likeliness | 1.795 |
NR-PPAR-gamma | 0.235 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.998 |
HIA | 0.988 |
CACO-2 | -6.63 |
MDCK | 0.000068 |
BBB | 0.133 |
PPB | 0.927 |
VDSS | 0.175 |
FU | 0.100408 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.014 |
CL | 0.667 |
T12 | 0.75 |
hERG | 0.336 |
Ames | 0.237 |
ROA | 0.035 |
SkinSen | 0.958 |
Carcinogencity | 0.026 |
EI | 0.013 |
Respiratory | 0.04 |
NR-Aromatase | 0.821 |
Antiviral | Yes |
Prediction | 0.710768 |