Compound information
- Natural Products
- ZC282762
- Molecular Formula
- C13H11NO3
- Molecular Weight
- 229.073893212 g/mol
- Structure
-
- IUPAC Name
- 2-[(1-formyl-2-naphthyl)oxy]acetamide
- InChI
- InChI=1S/C13H11NO3/c14-13(16)8-17-12-6-5-9-3-1-2-4-10(9)11(12)7-15/h1-7H,8H2,(H2,14,16)
- InChI Key
- BLANLHAARRIVEL-UHFFFAOYSA-N
- SMILES
- NC(=O)COc1ccc2ccccc2c1C=O
- Source
- ZINC000004614933
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.39 Å2 | LogP | 1.378 |
| LogS | -2.372 | LogD | 1.303 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.637 |
| MDCK | -4.606 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.921 | PPB | 65.729 |
| VD | 0.998 | Fu | 1.275 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.702 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.101 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.552 | CYP2E1 substrate | 0.654 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.456 | CL | 9.461 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.444 | Hepatotoxicity | 0.875 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.046 | Skin Sensitization | 0.092 |
| Carcinogenicity | 0.743 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.317 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.459 | IGC50 | 3.574 |
| LC50FM | 4.135 | LC50DM | 4.349 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.548 |
| NR-AhR | 0.703 | NR-Aromatase | 0.039 |
| NR-ER | 0.588 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.906 | SR-ARE | 0.159 |
| SR-ATAD5 | 0.711 | SR-HSE | 0.166 |
| SR-MMP | 0.1 | SR-p53 | 0.855 |
Similar covalent drugs
No similar covalent drugs found for this compound.