Compound information
- Natural Products
- ZC1154955
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.089208928 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(1-formyl-2-naphthyl)oxy]acetate
- InChI
- InChI=1S/C15H14O4/c1-2-18-15(17)10-19-14-8-7-11-5-3-4-6-12(11)13(14)9-16/h3-9H,2,10H2,1H3
- InChI Key
- SZSNBKWESSADJV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)COc1ccc2ccccc2c1C=O
- Source
- ZINC000000170139
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 2.959 |
| LogS | -3.416 | LogD | 2.722 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.877 |
| F30 % | 0.941 | Caco-2 | -4.508 |
| MDCK | -4.501 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.644 | PPB | 71.514 |
| VD | 0.676 | Fu | 1.48 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.489 |
| CYP2A6 substrate | 0.472 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.949 | CYP2C19 substrate | 0.706 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.955 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.467 | CYP2E1 substrate | 0.117 |
| CYP3A4 inhibitor | 0.257 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.859 | CL | 10.119 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.481 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.093 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.044 | Skin Sensitization | 0.552 |
| Carcinogenicity | 0.784 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.596 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.787 | IGC50 | 3.993 |
| LC50FM | 4.66 | LC50DM | 4.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.264 | NR-AR-LBD | 0.674 |
| NR-AhR | 0.761 | NR-Aromatase | 0.045 |
| NR-ER | 0.632 | NR-ER-LBD | 0.524 |
| NR-PPAR-gamma | 0.818 | SR-ARE | 0.131 |
| SR-ATAD5 | 0.766 | SR-HSE | 0.348 |
| SR-MMP | 0.416 | SR-p53 | 0.878 |
Similar covalent drugs
No similar covalent drugs found for this compound.