Compound information
- Natural Products
- ZC3494044
- Molecular Formula
- C31H50O5
- Molecular Weight
- 502.3658247 g/mol
- Structure
-
- IUPAC Name
- ethyl (2R)-2-(2-octadecoxybenzoyl)-3-oxo-butanoate
- InChI
- InChI=1S/C31H50O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-36-28-24-21-20-23-27(28)30(33)29(26(3)32)31(34)35-5-2/h20-21,23-24,29H,4-19,22,25H2,1-3H3/t29-/m1/s1
- InChI Key
- DLMPGXNICRORFT-GDLZYMKVSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@@H](C(C)=O)C(=O)OCC
- Source
- ZINC000100740183
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 23 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.67 Å2 | LogP | 9.873 |
| LogS | -6.874 | LogD | 5.195 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.948 | Pgp substrate | 0.002 |
| HIA | 0.977 | F20 % | 0.023 |
| F30 % | 0.035 | Caco-2 | -4.439 |
| MDCK | -4.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 94.615 |
| VD | 1.467 | Fu | 2.667 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.201 |
| CYP2A6 substrate | 0.245 | CYP2B6 substrate | 0.392 |
| CYP2C19 inhibitor | 0.281 | CYP2C19 substrate | 0.299 |
| CYP2C8 substrate | 0.323 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.604 |
| CYP2D6 substrate | 0.094 | CYP2E1 substrate | 0.555 |
| CYP3A4 inhibitor | 0.752 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.083 | CL | 5.854 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.942 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.034 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.871 | Respiratory Toxicity | 0.207 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.219 | IGC50 | 6.845 |
| LC50FM | 3.143 | LC50DM | 6.163 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.239 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.019 | NR-Aromatase | 0.142 |
| NR-ER | 0.294 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.619 | SR-ARE | 0.188 |
| SR-ATAD5 | 0.249 | SR-HSE | 0.411 |
| SR-MMP | 0.022 | SR-p53 | 0.159 |
Similar covalent drugs
No similar covalent drugs found for this compound.