Compound information
- Natural Products
- ZC757028
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.073558864 g/mol
- Structure
-
- IUPAC Name
- methyl 2-[(1-formyl-2-naphthyl)oxy]acetate
- InChI
- InChI=1S/C14H12O4/c1-17-14(16)9-18-13-7-6-10-4-2-3-5-11(10)12(13)8-15/h2-8H,9H2,1H3
- InChI Key
- NTWWJEFLSLTBJV-UHFFFAOYSA-N
- SMILES
- COC(=O)COc1ccc2ccccc2c1C=O
- Source
- ZINC000032500966
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 2.476 |
| LogS | -3.198 | LogD | 2.315 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.649 |
| F30 % | 0.924 | Caco-2 | -4.424 |
| MDCK | -4.538 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.827 | PPB | 78.272 |
| VD | 0.783 | Fu | 1.319 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.409 |
| CYP2A6 substrate | 0.452 | CYP2B6 substrate | 0.583 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.619 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.89 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.63 | CYP2E1 substrate | 0.144 |
| CYP3A4 inhibitor | 0.264 | CYP3A4 substrate | 0.484 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.854 | CL | 9.985 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.614 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.115 | Skin Sensitization | 0.831 |
| Carcinogenicity | 0.75 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.774 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.663 | IGC50 | 3.84 |
| LC50FM | 4.506 | LC50DM | 4.821 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.232 | NR-AR-LBD | 0.662 |
| NR-AhR | 0.788 | NR-Aromatase | 0.048 |
| NR-ER | 0.622 | NR-ER-LBD | 0.484 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.086 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.251 |
| SR-MMP | 0.326 | SR-p53 | 0.878 |
Similar covalent drugs
No similar covalent drugs found for this compound.