Chemoinformaics analysis of n-hexadecanyl oleate
Molecular Weight | 506.9 | nRot | 30 |
Heavy Atom Molecular Weight | 440.372 | nRig | 2 |
Exact Molecular Weight | 506.506 | nRing | 0 |
Solubility: LogS | -5.661 | nHRing | 0 |
Solubility: LogP | 12.553 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 102 | 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 | 66 | 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 | 102.392 |
nHD | 0 | BPOL | 68.8157 |
QED | 0.055 |
Synth | 2.242 |
Natural Product Likeliness | 0.399 |
NR-PPAR-gamma | 0.031 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -5.215 |
MDCK | 0.0000056 |
BBB | 0.002 |
PPB | 1.02326 |
VDSS | 4.804 |
FU | 0.00517807 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.035 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.018 |
CL | 4.159 |
T12 | 0.098 |
hERG | 0.837 |
Ames | 0.009 |
ROA | 0.015 |
SkinSen | 0.985 |
Carcinogencity | 0.026 |
EI | 0.933 |
Respiratory | 0.624 |
NR-Aromatase | 0.093 |
Antiviral | No |
Prediction | 0.513854 |