Chemoinformaics analysis of glyceryl-1,2,3-trioctadecanoate
Molecular Weight | 891.501 | nRot | 53 |
Heavy Atom Molecular Weight | 780.621 | nRig | 3 |
Exact Molecular Weight | 890.83 | nRing | 0 |
Solubility: LogS | -8.275 | nHRing | 0 |
Solubility: LogP | 19.698 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 173 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 110 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 57 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 173.349 |
nHD | 0 | BPOL | 118.165 |
QED | 0.034 |
Synth | 2.687 |
Natural Product Likeliness | 0.21 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -5.486 |
MDCK | 0.000000206 |
BBB | 0 |
PPB | 1.0963 |
VDSS | 4.636 |
FU | 0.00255292 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.025 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.003 |
CL | 4.178 |
T12 | 0.004 |
hERG | 0.288 |
Ames | 0.005 |
ROA | 0.002 |
SkinSen | 0.995 |
Carcinogencity | 0.017 |
EI | 0.919 |
Respiratory | 0.193 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.713786 |