Chemoinformaics analysis of Glyceryl 1,3-distearate
Molecular Weight | 625.032 | nRot | 36 |
Heavy Atom Molecular Weight | 548.424 | nRig | 11 |
Exact Molecular Weight | 624.569 | nRing | 0 |
Solubility: LogS | -4.612 | nHRing | 0 |
Solubility: LogP | 4.311 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 119.816 |
nHD | 1 | BPOL | 81.4517 |
QED | 0.572 |
Synth | 3.767 |
Natural Product Likeliness | 1.321 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.134 |
HIA | 0.006 |
CACO-2 | -4.828 |
MDCK | 0.0000154 |
BBB | 0.052 |
PPB | 0.905221 |
VDSS | 2.514 |
FU | 0.0998327 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.88 |
CYP2c19-inh | 0.762 |
CYP2c19-sub | 0.583 |
CYP2c9-inh | 0.486 |
CYP2c9-sub | 0.475 |
CYP2d6-inh | 0.959 |
CYP2d6-sub | 0.789 |
CYP3a4-inh | 0.244 |
CYP3a4-sub | 0.453 |
CL | 5.274 |
T12 | 0.751 |
hERG | 0.354 |
Ames | 0.014 |
ROA | 0.071 |
SkinSen | 0.964 |
Carcinogencity | 0.505 |
EI | 0.052 |
Respiratory | 0.876 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.618265 |