Chemoinformaics analysis of Egonol glucoside
Molecular Weight | 488.489 | nRot | 8 |
Heavy Atom Molecular Weight | 460.265 | nRig | 26 |
Exact Molecular Weight | 488.168 | nRing | 5 |
Solubility: LogS | -4.425 | nHRing | 3 |
Solubility: LogP | 2.782 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 10 | No. of Arom Bond | 16 |
nHA | 10 | APOL | 68.4402 |
nHD | 4 | BPOL | 38.5058 |
QED | 0.346 |
Synth | 3.906 |
Natural Product Likeliness | 1.274 |
NR-PPAR-gamma | 0.342 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.692 |
HIA | 0.009 |
CACO-2 | -5.222 |
MDCK | 0.0000483 |
BBB | 0.089 |
PPB | 0.946011 |
VDSS | 0.717 |
FU | 0.0437632 |
CYP1A2-inh | 0.545 |
CYP1A2-sub | 0.557 |
CYP2c19-inh | 0.222 |
CYP2c19-sub | 0.1 |
CYP2c9-inh | 0.341 |
CYP2c9-sub | 0.347 |
CYP2d6-inh | 0.858 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.902 |
CYP3a4-sub | 0.135 |
CL | 11.464 |
T12 | 0.427 |
hERG | 0.11 |
Ames | 0.8 |
ROA | 0.052 |
SkinSen | 0.202 |
Carcinogencity | 0.847 |
EI | 0.011 |
Respiratory | 0.041 |
NR-Aromatase | 0.708 |
Antiviral | Yes |
Prediction | 0.970143 |