Compound information
- Natural Products
- ZC1088281
- Molecular Formula
- C15H17NO2
- Molecular Weight
- 243.125928784 g/mol
- Structure
-
- IUPAC Name
- 2-[2-(dimethylamino)ethoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H17NO2/c1-16(2)9-10-18-15-8-7-12-5-3-4-6-13(12)14(15)11-17/h3-8,11H,9-10H2,1-2H3
- InChI Key
- FKGWKHJXWUFYGV-UHFFFAOYSA-N
- SMILES
- CN(C)CCOc1ccc2ccccc2c1C=O
- Source
- ZINC000011992987
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 2.689 |
| LogS | -2.581 | LogD | 2.774 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.43 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.829 | Caco-2 | -4.452 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 59.233 |
| VD | 3.713 | Fu | 0.583 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.791 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.789 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.809 | CYP2D6 inhibitor | 0.188 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.225 | CL | 11.164 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.345 | Hepatotoxicity | 0.144 |
| Mutagenicity | 0.125 | Rat Oral Acute Toxicity | 0.1 |
| FDAMDD | 0.078 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.125 | Eye Corrosion | 0.047 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.074 | IGC50 | 3.895 |
| LC50FM | 4.953 | LC50DM | 3.516 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.6 |
| NR-AhR | 0.678 | NR-Aromatase | 0.027 |
| NR-ER | 0.317 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.695 | SR-ARE | 0.177 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.308 |
| SR-MMP | 0.069 | SR-p53 | 0.69 |
Similar covalent drugs
No similar covalent drugs found for this compound.