Chemoinformaics analysis of Ethyl levulinate
Molecular Weight | 144.17 | nRot | 4 |
Heavy Atom Molecular Weight | 132.074 | nRig | 2 |
Exact Molecular Weight | 144.079 | nRing | 0 |
Solubility: LogS | -0.264 | nHRing | 0 |
Solubility: LogP | 0.381 | 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 | 3 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 22.0975 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.551 |
Synth | 1.79 |
Natural Product Likeliness | 0.138 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.114 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.386 |
MDCK | 0.0000459 |
BBB | 0.992 |
PPB | 0.32486 |
VDSS | 0.499 |
FU | 0.763167 |
CYP1A2-inh | 0.544 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.264 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.641 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.471 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.277 |
CL | 9.041 |
T12 | 0.909 |
hERG | 0.041 |
Ames | 0.015 |
ROA | 0.007 |
SkinSen | 0.237 |
Carcinogencity | 0.052 |
EI | 0.979 |
Respiratory | 0.025 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.943201 |