Chemoinformaics analysis of oleuropeic-acid
Molecular Weight | 192.258 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 11 |
Exact Molecular Weight | 192.115 | nRing | 1 |
Solubility: LogS | -1.73 | nHRing | 0 |
Solubility: LogP | 0.757 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 32.3127 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.695 |
Synth | 3.542 |
Natural Product Likeliness | 1.424 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.053 |
HIA | 0.015 |
CACO-2 | -4.389 |
MDCK | 0.0000193 |
BBB | 0.951 |
PPB | 0.593719 |
VDSS | 1.36 |
FU | 0.392357 |
CYP1A2-inh | 0.648 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.458 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.381 |
CYP3a4-inh | 0.395 |
CYP3a4-sub | 0.441 |
CL | 11.624 |
T12 | 0.654 |
hERG | 0.046 |
Ames | 0.014 |
ROA | 0.481 |
SkinSen | 0.253 |
Carcinogencity | 0.166 |
EI | 0.04 |
Respiratory | 0.153 |
NR-Aromatase | 0.298 |
Antiviral | No |
Prediction | 0.660128 |