Chemoinformaics analysis of Ethyl acetate
Molecular Weight | 88.106 | nRot | 1 |
Heavy Atom Molecular Weight | 80.042 | nRig | 3 |
Exact Molecular Weight | 88.0524 | nRing | 0 |
Solubility: LogS | -5.38 | nHRing | 0 |
Solubility: LogP | 6.242 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 13.6183 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.334 |
Synth | 2.397 |
Natural Product Likeliness | 1.745 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.685 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.479 |
MDCK | 0.0000218 |
BBB | 0.257 |
PPB | 0.962237 |
VDSS | 4.103 |
FU | 0.0340864 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.676 |
CYP2c19-sub | 0.238 |
CYP2c9-inh | 0.712 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.135 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.403 |
CYP3a4-sub | 0.184 |
CL | 14.635 |
T12 | 0.313 |
hERG | 0.021 |
Ames | 0.004 |
ROA | 0.024 |
SkinSen | 0.945 |
Carcinogencity | 0.213 |
EI | 0.936 |
Respiratory | 0.208 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.984927 |