Chemoinformaics analysis of Linoleic acid dimer
Molecular Weight | 560.904 | nRot | 27 |
Heavy Atom Molecular Weight | 496.392 | nRig | 9 |
Exact Molecular Weight | 560.48 | nRing | 1 |
Solubility: LogS | -3.929 | nHRing | 0 |
Solubility: LogP | 10.763 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 106.003 |
nHD | 2 | BPOL | 65.9412 |
QED | 0.077 |
Synth | 4.007 |
Natural Product Likeliness | 1.084 |
NR-PPAR-gamma | 0.981 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.132 |
CACO-2 | -5.307 |
MDCK | 0.0000159 |
BBB | 0.001 |
PPB | 1.0164 |
VDSS | 1.088 |
FU | 0.002575 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.11 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.999 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.014 |
CL | 1.5 |
T12 | 0.253 |
hERG | 0.04 |
Ames | 0.004 |
ROA | 0.095 |
SkinSen | 0.813 |
Carcinogencity | 0.014 |
EI | 0.033 |
Respiratory | 0.658 |
NR-Aromatase | 0.231 |
Antiviral | Yes |
Prediction | 0.575457 |