Chemoinformaics analysis of Ethyl 3-acetoxyoctanoate
Molecular Weight | 230.304 | nRot | 8 |
Heavy Atom Molecular Weight | 208.128 | nRig | 2 |
Exact Molecular Weight | 230.152 | nRing | 0 |
Solubility: LogS | -2.388 | nHRing | 0 |
Solubility: LogP | 2.95 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 37.9174 |
nHD | 0 | BPOL | 27.2786 |
QED | 0.475 |
Synth | 2.53 |
Natural Product Likeliness | 1.354 |
NR-PPAR-gamma | 0.695 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.467 |
MDCK | 0.0000478 |
BBB | 0.965 |
PPB | 0.780757 |
VDSS | 0.657 |
FU | 0.258916 |
CYP1A2-inh | 0.505 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.138 |
CYP2c19-sub | 0.361 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.186 |
CYP2d6-inh | 0.065 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.186 |
CYP3a4-sub | 0.28 |
CL | 6.357 |
T12 | 0.789 |
hERG | 0.01 |
Ames | 0.026 |
ROA | 0.01 |
SkinSen | 0.922 |
Carcinogencity | 0.42 |
EI | 0.96 |
Respiratory | 0.049 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.680162 |