Compound information
- Natural Products
- ZC751152
- Molecular Formula
- C13H10O4
- Molecular Weight
- 230.0579088 g/mol
- Structure
-
- IUPAC Name
- 2-[(1-formyl-2-naphthyl)oxy]acetic acid
- InChI
- InChI=1S/C13H10O4/c14-7-11-10-4-2-1-3-9(10)5-6-12(11)17-8-13(15)16/h1-7H,8H2,(H,15,16)
- InChI Key
- KPXVRLWYIOYSPZ-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCC(=O)O)ccc2ccccc12
- Source
- ZINC000026506129
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 | 63.6 Å2 | LogP | 2.249 |
| LogS | -2.866 | LogD | 0.68 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.002 |
| HIA | 0.957 | F20 % | 0.985 |
| F30 % | 0.959 | Caco-2 | -4.734 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.857 | PPB | 80.187 |
| VD | 0.209 | Fu | 1.423 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.08 | CYP1A2 substrate | 0.545 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.636 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.151 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.328 | CYP2E1 substrate | 0.175 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.798 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.949 | CL | 6.644 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.135 | Hepatotoxicity | 0.841 |
| Mutagenicity | 0.101 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.047 | Skin Sensitization | 0.061 |
| Carcinogenicity | 0.782 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.726 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.73 | IGC50 | 3.405 |
| LC50FM | 4.066 | LC50DM | 4.287 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.33 | NR-AR-LBD | 0.606 |
| NR-AhR | 0.655 | NR-Aromatase | 0.041 |
| NR-ER | 0.559 | NR-ER-LBD | 0.456 |
| NR-PPAR-gamma | 0.92 | SR-ARE | 0.161 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.117 |
| SR-MMP | 0.042 | SR-p53 | 0.785 |
Similar covalent drugs
No similar covalent drugs found for this compound.