Chemoinformaics analysis of Egonol gentiobioside
Molecular Weight | 650.63 | nRot | 11 |
Heavy Atom Molecular Weight | 612.326 | nRig | 32 |
Exact Molecular Weight | 650.221 | nRing | 6 |
Solubility: LogS | -2.878 | nHRing | 4 |
Solubility: LogP | 0.413 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 15 | No. of Arom Bond | 16 |
nHA | 15 | APOL | 89.1381 |
nHD | 7 | BPOL | 52.0099 |
QED | 0.129 |
Synth | 4.727 |
Natural Product Likeliness | 1.141 |
NR-PPAR-gamma | 0.219 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.984 |
HIA | 0.847 |
CACO-2 | -5.726 |
MDCK | 0.0000895 |
BBB | 0.268 |
PPB | 0.756816 |
VDSS | 0.432 |
FU | 0.12507 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.099 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.019 |
CL | 1.102 |
T12 | 0.141 |
hERG | 0.041 |
Ames | 0.619 |
ROA | 0.072 |
SkinSen | 0.014 |
Carcinogencity | 0.875 |
EI | 0.003 |
Respiratory | 0.01 |
NR-Aromatase | 0.8 |
Antiviral | Yes |
Prediction | 0.855324 |