Chemoinformaics analysis of Hexadecyl docosanoate
Molecular Weight | 565.024 | nRot | 35 |
Heavy Atom Molecular Weight | 488.416 | nRig | 47 |
Exact Molecular Weight | 564.585 | nRing | 0 |
Solubility: LogS | -4.786 | nHRing | 0 |
Solubility: LogP | 4.604 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 116 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | 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 | 115.74 |
nHD | 0 | BPOL | 78.8477 |
QED | 0.188 |
Synth | 6.79 |
Natural Product Likeliness | 1.467 |
NR-PPAR-gamma | 0.072 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.464 |
HIA | 0.491 |
CACO-2 | -5.264 |
MDCK | 0.0000238 |
BBB | 0.519 |
PPB | 0.932264 |
VDSS | 1.867 |
FU | 0.0561585 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.179 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.247 |
CYP2c9-sub | 0.455 |
CYP2d6-inh | 0.97 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.967 |
CYP3a4-sub | 0.939 |
CL | 3.174 |
T12 | 0.001 |
hERG | 0.747 |
Ames | 0.015 |
ROA | 0.998 |
SkinSen | 0.008 |
Carcinogencity | 0.931 |
EI | 0.006 |
Respiratory | 0.978 |
NR-Aromatase | 0.342 |
Antiviral | No |
Prediction | 0.527443 |