Chemoinformaics analysis of Trilinolein
Molecular Weight | 879.405 | nRot | 47 |
Heavy Atom Molecular Weight | 780.621 | nRig | 22 |
Exact Molecular Weight | 878.736 | nRing | 0 |
Solubility: LogS | -3.752 | nHRing | 0 |
Solubility: LogP | 2.013 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 161 | 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 | 98 | 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 | 165.348 |
nHD | 0 | BPOL | 106.126 |
QED | 0.785 |
Synth | 3.072 |
Natural Product Likeliness | -0.062 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.016 |
HIA | 0.007 |
CACO-2 | -4.779 |
MDCK | 0.0000218 |
BBB | 0.934 |
PPB | 0.825808 |
VDSS | 0.937 |
FU | 0.104903 |
CYP1A2-inh | 0.789 |
CYP1A2-sub | 0.675 |
CYP2c19-inh | 0.784 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.751 |
CYP2c9-sub | 0.177 |
CYP2d6-inh | 0.249 |
CYP2d6-sub | 0.747 |
CYP3a4-inh | 0.19 |
CYP3a4-sub | 0.819 |
CL | 3.936 |
T12 | 0.219 |
hERG | 0.083 |
Ames | 0.838 |
ROA | 0.411 |
SkinSen | 0.24 |
Carcinogencity | 0.907 |
EI | 0.035 |
Respiratory | 0.941 |
NR-Aromatase | 0.85 |
Antiviral | Yes |
Prediction | 0.74376 |