Chemoinformaics analysis of Ethyl-Laurate
Molecular Weight | 228.376 | nRot | 11 |
Heavy Atom Molecular Weight | 200.152 | nRig | 1 |
Exact Molecular Weight | 228.209 | nRing | 0 |
Solubility: LogS | -5.577 | nHRing | 0 |
Solubility: LogP | 5.541 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | 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 | 28 | 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 | 43.6542 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.385 |
Synth | 1.648 |
Natural Product Likeliness | 0.152 |
NR-PPAR-gamma | 0.107 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.47 |
Pgp-sub | 0.002 |
HIA | 0.001 |
CACO-2 | -4.575 |
MDCK | 0.0000222 |
BBB | 0.431 |
PPB | 0.969025 |
VDSS | 1.1 |
FU | 0.0218027 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.218 |
CYP2c19-inh | 0.686 |
CYP2c19-sub | 0.108 |
CYP2c9-inh | 0.516 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.095 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.357 |
CYP3a4-sub | 0.111 |
CL | 5.867 |
T12 | 0.486 |
hERG | 0.157 |
Ames | 0.006 |
ROA | 0.05 |
SkinSen | 0.942 |
Carcinogencity | 0.106 |
EI | 0.979 |
Respiratory | 0.787 |
NR-Aromatase | 0.034 |
Antiviral | Yes |
Prediction | 0.776475 |