Chemoinformaics analysis of Heptadecyl octadecanoate
Molecular Weight | 522.943 | nRot | 32 |
Heavy Atom Molecular Weight | 452.383 | nRig | 6 |
Exact Molecular Weight | 522.538 | nRing | 0 |
Solubility: LogS | -0.267 | nHRing | 0 |
Solubility: LogP | 1.553 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | 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 | 106.73 |
nHD | 0 | BPOL | 72.8285 |
QED | 0.586 |
Synth | 2.419 |
Natural Product Likeliness | -0.741 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.006 |
CACO-2 | -4.576 |
MDCK | 0.0000299 |
BBB | 0.979 |
PPB | 0.473973 |
VDSS | 1.613 |
FU | 0.576785 |
CYP1A2-inh | 0.711 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.62 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.3 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.768 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.4 |
CL | 7.102 |
T12 | 0.372 |
hERG | 0.019 |
Ames | 0.009 |
ROA | 0.298 |
SkinSen | 0.382 |
Carcinogencity | 0.595 |
EI | 0.98 |
Respiratory | 0.821 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.530806 |