Chemoinformaics analysis of [(2S)-2-(3,4-DIHYDROXY-5-OXO-2H-FURAN-2-YL)-2-HEXADECANOYLOXYETHYL] HEXADECANOATE
Molecular Weight | 652.954 | nRot | 32 |
Heavy Atom Molecular Weight | 584.41 | nRig | 94 |
Exact Molecular Weight | 652.491 | nRing | 1 |
Solubility: LogS | -2.326 | nHRing | 1 |
Solubility: LogP | 6.081 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 115.218 |
nHD | 2 | BPOL | 76.0301 |
QED | 0.017 |
Synth | 8.842 |
Natural Product Likeliness | 0.649 |
NR-PPAR-gamma | 0.174 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.991 |
HIA | 0.999 |
CACO-2 | -5.929 |
MDCK | 0.00000913 |
BBB | 0.114 |
PPB | 0.899993 |
VDSS | 2.197 |
FU | 0.0619346 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.799 |
CYP3a4-sub | 0.96 |
CL | 3.609 |
T12 | 0 |
hERG | 0.961 |
Ames | 0.033 |
ROA | 1 |
SkinSen | 0 |
Carcinogencity | 0.22 |
EI | 0 |
Respiratory | 0.982 |
NR-Aromatase | 0.054 |
Antiviral | No |
Prediction | 0.660723 |