Chemoinformaics analysis of 2,3 dihroxypropyl linoleate
Molecular Weight | 354.531 | nRot | 17 |
Heavy Atom Molecular Weight | 316.227 | nRig | 3 |
Exact Molecular Weight | 354.277 | nRing | 0 |
Solubility: LogS | -4.671 | nHRing | 0 |
Solubility: LogP | 5.909 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 63.6161 |
nHD | 2 | BPOL | 40.7259 |
QED | 0.226 |
Synth | 2.973 |
Natural Product Likeliness | 1.322 |
NR-PPAR-gamma | 0.843 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.825 |
HIA | 0.021 |
CACO-2 | -4.624 |
MDCK | 0.0000441 |
BBB | 0.186 |
PPB | 0.96842 |
VDSS | 0.75 |
FU | 0.0238201 |
CYP1A2-inh | 0.653 |
CYP1A2-sub | 0.133 |
CYP2c19-inh | 0.283 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.527 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.723 |
CYP3a4-sub | 0.069 |
CL | 10.556 |
T12 | 0.689 |
hERG | 0.081 |
Ames | 0.207 |
ROA | 0.01 |
SkinSen | 0.963 |
Carcinogencity | 0.375 |
EI | 0.095 |
Respiratory | 0.293 |
NR-Aromatase | 0.754 |
Antiviral | Yes |
Prediction | 0.79371 |