Chemoinformaics analysis of (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight | 406.387 | nRot | 5 |
Heavy Atom Molecular Weight | 384.211 | nRig | 19 |
Exact Molecular Weight | 406.126 | nRing | 3 |
Solubility: LogS | -1.936 | nHRing | 1 |
Solubility: LogP | 0.96 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 55.2874 |
nHD | 7 | BPOL | 25.5426 |
QED | 0.343 |
Synth | 3.86 |
Natural Product Likeliness | 1.837 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.281 |
HIA | 0.234 |
CACO-2 | -6.207 |
MDCK | 0.00000427 |
BBB | 0.064 |
PPB | 0.9636 |
VDSS | 0.655 |
FU | 0.0298874 |
CYP1A2-inh | 0.206 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.711 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.559 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.036 |
CL | 8.807 |
T12 | 0.91 |
hERG | 0.23 |
Ames | 0.477 |
ROA | 0.423 |
SkinSen | 0.951 |
Carcinogencity | 0.167 |
EI | 0.14 |
Respiratory | 0.049 |
NR-Aromatase | 0.263 |
Antiviral | Yes |
Prediction | 0.656841 |