Compound information
- Natural Products
- ZC1326042
- Molecular Formula
- C13H12O2
- Molecular Weight
- 200.083729624 g/mol
- Structure
-
- IUPAC Name
- 2-ethoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C13H12O2/c1-2-15-13-8-7-10-5-3-4-6-11(10)12(13)9-14/h3-9H,2H2,1H3
- InChI Key
- IMNKQTWVJHODOS-UHFFFAOYSA-N
- SMILES
- CCOc1ccc2ccccc2c1C=O
- Source
- ZINC000000149185
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.07 |
| LogS | -3.698 | LogD | 3.042 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.968 | Caco-2 | -4.504 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.553 | PPB | 73.492 |
| VD | 1.363 | Fu | 1.515 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.812 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.834 |
| CYP2C9 substrate | 0.808 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.764 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.158 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.463 | CL | 8.134 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.491 | Hepatotoxicity | 0.878 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.058 | Skin Sensitization | 0.341 |
| Carcinogenicity | 0.742 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.815 | IGC50 | 3.851 |
| LC50FM | 4.882 | LC50DM | 4.9 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.647 |
| NR-AhR | 0.85 | NR-Aromatase | 0.064 |
| NR-ER | 0.687 | NR-ER-LBD | 0.536 |
| NR-PPAR-gamma | 0.884 | SR-ARE | 0.235 |
| SR-ATAD5 | 0.741 | SR-HSE | 0.553 |
| SR-MMP | 0.685 | SR-p53 | 0.869 |
Similar covalent drugs
No similar covalent drugs found for this compound.