Chemoinformaics analysis of 2-Ethylhexanal
Molecular Weight | 128.215 | nRot | 5 |
Heavy Atom Molecular Weight | 112.087 | nRig | 1 |
Exact Molecular Weight | 128.12 | nRing | 0 |
Solubility: LogS | -2.123 | nHRing | 0 |
Solubility: LogP | 2.755 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 24.8307 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.519 |
Synth | 3.028 |
Natural Product Likeliness | 1.419 |
NR-PPAR-gamma | 0.822 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.327 |
MDCK | 0.0000239 |
BBB | 0.991 |
PPB | 0.433145 |
VDSS | 2.421 |
FU | 0.571544 |
CYP1A2-inh | 0.471 |
CYP1A2-sub | 0.866 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.687 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.37 |
CYP2d6-inh | 0.211 |
CYP2d6-sub | 0.417 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.235 |
CL | 8.554 |
T12 | 0.754 |
hERG | 0.075 |
Ames | 0.01 |
ROA | 0.016 |
SkinSen | 0.958 |
Carcinogencity | 0.171 |
EI | 0.991 |
Respiratory | 0.825 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.956514 |