Chemoinformaics analysis of Oleoside dimethyl ester
Molecular Weight | 418.395 | nRot | 6 |
Heavy Atom Molecular Weight | 392.187 | nRig | 15 |
Exact Molecular Weight | 418.148 | nRing | 2 |
Solubility: LogS | -0.939 | nHRing | 2 |
Solubility: LogP | -0.049 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 56.2186 |
nHD | 4 | BPOL | 36.4994 |
QED | 0.289 |
Synth | 4.612 |
Natural Product Likeliness | 2.365 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.988 |
HIA | 0.803 |
CACO-2 | -5.464 |
MDCK | 0.000128156 |
BBB | 0.319 |
PPB | 0.250942 |
VDSS | 0.39 |
FU | 0.62425 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.482 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.195 |
CL | 2.461 |
T12 | 0.913 |
hERG | 0.011 |
Ames | 0.958 |
ROA | 0.63 |
SkinSen | 0.456 |
Carcinogencity | 0.921 |
EI | 0.026 |
Respiratory | 0.963 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.5993 |