Chemoinformaics analysis of Ethyl sorbate
Molecular Weight | 140.182 | nRot | 3 |
Heavy Atom Molecular Weight | 128.086 | nRig | 3 |
Exact Molecular Weight | 140.084 | nRing | 0 |
Solubility: LogS | -2.004 | nHRing | 0 |
Solubility: LogP | 2.425 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 22.9655 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.338 |
Synth | 2.54 |
Natural Product Likeliness | 0.889 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.289 |
MDCK | 0.0000287 |
BBB | 0.994 |
PPB | 0.757949 |
VDSS | 1.015 |
FU | 0.27119 |
CYP1A2-inh | 0.864 |
CYP1A2-sub | 0.816 |
CYP2c19-inh | 0.297 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.598 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.792 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.328 |
CL | 8.402 |
T12 | 0.768 |
hERG | 0.04 |
Ames | 0.317 |
ROA | 0.942 |
SkinSen | 0.962 |
Carcinogencity | 0.678 |
EI | 0.935 |
Respiratory | 0.915 |
NR-Aromatase | 0.373 |
Antiviral | No |
Prediction | 0.951486 |