Chemoinformaics analysis of Ethyl (E)-hept-4-enoate
Molecular Weight | 156.225 | nRot | 5 |
Heavy Atom Molecular Weight | 140.097 | nRig | 2 |
Exact Molecular Weight | 156.115 | nRing | 0 |
Solubility: LogS | -2.945 | nHRing | 0 |
Solubility: LogP | 2.758 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | 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 | 16 | 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 | 27.3027 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.451 |
Synth | 2.2 |
Natural Product Likeliness | 1.259 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.293 |
MDCK | 0.0000514 |
BBB | 0.982 |
PPB | 0.879911 |
VDSS | 0.896 |
FU | 0.11596 |
CYP1A2-inh | 0.961 |
CYP1A2-sub | 0.425 |
CYP2c19-inh | 0.594 |
CYP2c19-sub | 0.515 |
CYP2c9-inh | 0.192 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.125 |
CYP2d6-sub | 0.376 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.206 |
CL | 6.25 |
T12 | 0.893 |
hERG | 0.022 |
Ames | 0.003 |
ROA | 0.026 |
SkinSen | 0.85 |
Carcinogencity | 0.197 |
EI | 0.984 |
Respiratory | 0.097 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.950222 |