Chemoinformaics analysis of Tristearin
Molecular Weight | 891.501 | nRot | 53 |
Heavy Atom Molecular Weight | 780.621 | nRig | 18 |
Exact Molecular Weight | 890.83 | nRing | 0 |
Solubility: LogS | -3.348 | nHRing | 0 |
Solubility: LogP | 3.987 | 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 | 0.493 |
Synth | 2.893 |
Natural Product Likeliness | 0.045 |
NR-PPAR-gamma | 0.486 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.033 |
HIA | 0.003 |
CACO-2 | -5.07 |
MDCK | 0.000025 |
BBB | 0.989 |
PPB | 0.93602 |
VDSS | 2.107 |
FU | 0.0399699 |
CYP1A2-inh | 0.719 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.36 |
CYP2c19-sub | 0.652 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.156 |
CYP2d6-inh | 0.975 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.55 |
CL | 9.904 |
T12 | 0.063 |
hERG | 0.813 |
Ames | 0.103 |
ROA | 0.925 |
SkinSen | 0.17 |
Carcinogencity | 0.902 |
EI | 0.015 |
Respiratory | 0.919 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.713786 |