Chemoinformaics analysis of 1,2-DILINOLEOYL-3-PALMITIN
Molecular Weight | 855.383 | nRot | 47 |
Heavy Atom Molecular Weight | 756.599 | nRig | 7 |
Exact Molecular Weight | 854.736 | nRing | 0 |
Solubility: LogS | -7.783 | nHRing | 0 |
Solubility: LogP | 16.629 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 159 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 61 | 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 | 55 | 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 | 162.008 |
nHD | 0 | BPOL | 106.126 |
QED | 0.026 |
Synth | 3.608 |
Natural Product Likeliness | 0.493 |
NR-PPAR-gamma | 0.064 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.614 |
HIA | 0.014 |
CACO-2 | -4.873 |
MDCK | 0.00000438 |
BBB | 0 |
PPB | 1.13384 |
VDSS | 3.897 |
FU | 0.00602384 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.182 |
CYP3a4-sub | 0.006 |
CL | 4.929 |
T12 | 0.008 |
hERG | 0.117 |
Ames | 0.01 |
ROA | 0 |
SkinSen | 0.998 |
Carcinogencity | 0.166 |
EI | 0.794 |
Respiratory | 0.119 |
NR-Aromatase | 0.076 |
Antiviral | Yes |
Prediction | 0.746164 |