Compound information
- Natural Products
- ZC1082801
- Molecular Formula
- C14H14O3
- Molecular Weight
- 230.094294308 g/mol
- Structure
-
- IUPAC Name
- 2-(2-methoxyethoxy)naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C14H14O3/c1-16-8-9-17-14-7-6-11-4-2-3-5-12(11)13(14)10-15/h2-7,10H,8-9H2,1H3
- InChI Key
- OQKKEKWBYJQOCZ-UHFFFAOYSA-N
- SMILES
- COCCOc1ccc2ccccc2c1C=O
- Source
- ZINC000035189060
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 2.527 |
| LogS | -3.203 | LogD | 2.578 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.161 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.911 | Caco-2 | -4.492 |
| MDCK | -4.568 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.837 | PPB | 73.87 |
| VD | 1.656 | Fu | 1.372 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.874 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.701 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.827 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.092 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.247 | CL | 9.181 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.334 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.04 | Skin Sensitization | 0.795 |
| Carcinogenicity | 0.844 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.764 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.582 | IGC50 | 3.46 |
| LC50FM | 4.612 | LC50DM | 4.396 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.69 |
| NR-AhR | 0.829 | NR-Aromatase | 0.075 |
| NR-ER | 0.66 | NR-ER-LBD | 0.533 |
| NR-PPAR-gamma | 0.84 | SR-ARE | 0.361 |
| SR-ATAD5 | 0.772 | SR-HSE | 0.632 |
| SR-MMP | 0.516 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.