Chemoinformaics analysis of Ethyl benzoylacetate
Molecular Weight | 192.214 | nRot | 4 |
Heavy Atom Molecular Weight | 180.118 | nRig | 8 |
Exact Molecular Weight | 192.079 | nRing | 1 |
Solubility: LogS | -2.575 | nHRing | 0 |
Solubility: LogP | 1.971 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 28.7775 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.415 |
Synth | 1.59 |
Natural Product Likeliness | -0.216 |
NR-PPAR-gamma | 0.061 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.425 |
MDCK | 0.0000512 |
BBB | 0.992 |
PPB | 0.546085 |
VDSS | 0.45 |
FU | 0.329161 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.799 |
CYP2c19-sub | 0.148 |
CYP2c9-inh | 0.453 |
CYP2c9-sub | 0.124 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.268 |
CL | 10.199 |
T12 | 0.86 |
hERG | 0.155 |
Ames | 0.133 |
ROA | 0.273 |
SkinSen | 0.798 |
Carcinogencity | 0.344 |
EI | 0.992 |
Respiratory | 0.534 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.712822 |