Chemoinformaics analysis of Ethyl heptanoate
Molecular Weight | 158.241 | nRot | 6 |
Heavy Atom Molecular Weight | 140.097 | nRig | 24 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -1.864 | nHRing | 0 |
Solubility: LogP | 2.609 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 28.6363 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.873 |
Synth | 4.116 |
Natural Product Likeliness | 1.197 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.788 |
HIA | 0.002 |
CACO-2 | -4.673 |
MDCK | 0.0000221 |
BBB | 0.974 |
PPB | 0.926195 |
VDSS | 1.169 |
FU | 0.0594656 |
CYP1A2-inh | 0.817 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.749 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.669 |
CYP2d6-inh | 0.944 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.824 |
CYP3a4-sub | 0.926 |
CL | 19.41 |
T12 | 0.382 |
hERG | 0.101 |
Ames | 0.426 |
ROA | 0.34 |
SkinSen | 0.47 |
Carcinogencity | 0.804 |
EI | 0.013 |
Respiratory | 0.871 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.95098 |