Chemoinformaics analysis of n-hexadecanyl linoleate
Molecular Weight | 504.884 | nRot | 29 |
Heavy Atom Molecular Weight | 440.372 | nRig | 3 |
Exact Molecular Weight | 504.491 | nRing | 0 |
Solubility: LogS | -2.896 | nHRing | 0 |
Solubility: LogP | 11.251 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 101.059 |
nHD | 0 | BPOL | 66.8092 |
QED | 0.057 |
Synth | 2.453 |
Natural Product Likeliness | 0.575 |
NR-PPAR-gamma | 0.061 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.161 |
CACO-2 | -5.137 |
MDCK | 0.0000124 |
BBB | 0.004 |
PPB | 1.02474 |
VDSS | 5.004 |
FU | 0.00452757 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.261 |
CYP3a4-sub | 0.03 |
CL | 3.837 |
T12 | 0.32 |
hERG | 0.819 |
Ames | 0.083 |
ROA | 0.038 |
SkinSen | 0.985 |
Carcinogencity | 0.046 |
EI | 0.901 |
Respiratory | 0.92 |
NR-Aromatase | 0.143 |
Antiviral | Yes |
Prediction | 0.506611 |