Chemoinformaics analysis of 8-Epikingiside
Molecular Weight | 404.368 | nRot | 4 |
Heavy Atom Molecular Weight | 380.176 | nRig | 19 |
Exact Molecular Weight | 404.132 | nRing | 3 |
Solubility: LogS | -1.069 | nHRing | 3 |
Solubility: LogP | 0.156 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 53.215 |
nHD | 4 | BPOL | 34.493 |
QED | 0.376 |
Synth | 4.642 |
Natural Product Likeliness | 2.581 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.064 |
HIA | 0.883 |
CACO-2 | -5.918 |
MDCK | 0.000135832 |
BBB | 0.329 |
PPB | 0.257521 |
VDSS | 0.315 |
FU | 0.479803 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.218 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.231 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.145 |
CL | 2.109 |
T12 | 0.919 |
hERG | 0.031 |
Ames | 0.071 |
ROA | 0.022 |
SkinSen | 0.117 |
Carcinogencity | 0.908 |
EI | 0.035 |
Respiratory | 0.278 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.597771 |