Chemoinformaics analysis of Ethyl (E)-3-hexenoate
Molecular Weight | 142.198 | nRot | 4 |
Heavy Atom Molecular Weight | 128.086 | nRig | 1 |
Exact Molecular Weight | 142.099 | nRing | 0 |
Solubility: LogS | -6.943 | nHRing | 0 |
Solubility: LogP | 9.263 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | 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 | 14 | 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 | 24.2991 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.204 |
Synth | 1.68 |
Natural Product Likeliness | 0.341 |
NR-PPAR-gamma | 0.895 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.021 |
MDCK | 0.00000618 |
BBB | 0.018 |
PPB | 0.982425 |
VDSS | 2.372 |
FU | 0.0102848 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.203 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.129 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.221 |
CYP3a4-sub | 0.029 |
CL | 4.999 |
T12 | 0.173 |
hERG | 0.326 |
Ames | 0.005 |
ROA | 0.021 |
SkinSen | 0.936 |
Carcinogencity | 0.029 |
EI | 0.916 |
Respiratory | 0.928 |
NR-Aromatase | 0.085 |
Antiviral | No |
Prediction | 0.951314 |