Chemoinformaics analysis of Tetradecanoate
Molecular Weight | 227.368 | nRot | 12 |
Heavy Atom Molecular Weight | 200.152 | nRig | 2 |
Exact Molecular Weight | 227.202 | nRing | 0 |
Solubility: LogS | -0.834 | nHRing | 0 |
Solubility: LogP | 1.159 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.9874 |
nHD | 0 | BPOL | 28.8226 |
QED | 0.362 |
Synth | 3.107 |
Natural Product Likeliness | 2.703 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.012 |
HIA | 0.009 |
CACO-2 | -4.213 |
MDCK | 0.0000308 |
BBB | 0.999 |
PPB | 0.447764 |
VDSS | 1.217 |
FU | 0.5777 |
CYP1A2-inh | 0.357 |
CYP1A2-sub | 0.605 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.79 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.215 |
CL | 6.284 |
T12 | 0.784 |
hERG | 0.012 |
Ames | 0.435 |
ROA | 0.961 |
SkinSen | 0.952 |
Carcinogencity | 0.869 |
EI | 0.994 |
Respiratory | 0.955 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.78264 |