Chemoinformaics analysis of (+)-MEDIORESINOL-DI-O-BETA-D-GLUCOSIDE
Molecular Weight | 712.698 | nRot | 11 |
Heavy Atom Molecular Weight | 668.346 | nRig | 33 |
Exact Molecular Weight | 712.258 | nRing | 6 |
Solubility: LogS | -2.5 | nHRing | 4 |
Solubility: LogP | -1.043 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 33 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 17 | No. of Arom Bond | 12 |
nHA | 17 | APOL | 98.0829 |
nHD | 8 | BPOL | 59.7651 |
QED | 0.127 |
Synth | 5.172 |
Natural Product Likeliness | 1.213 |
NR-PPAR-gamma | 0.046 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.986 |
HIA | 0.959 |
CACO-2 | -6.373 |
MDCK | 0.000166755 |
BBB | 0.243 |
PPB | 0.253774 |
VDSS | 0.404 |
FU | 0.333262 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.676 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.147 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.069 |
CL | 1.182 |
T12 | 0.079 |
hERG | 0.059 |
Ames | 0.115 |
ROA | 0.104 |
SkinSen | 0.009 |
Carcinogencity | 0.161 |
EI | 0.003 |
Respiratory | 0.003 |
NR-Aromatase | 0.729 |
Antiviral | Yes |
Prediction | 0.896524 |