Compound information
- Natural Products
- ZC1335503
- Molecular Formula
- C14H14O2
- Molecular Weight
- 214.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-propoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C14H14O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h3-8,10H,2,9H2,1H3
- InChI Key
- VQEKSPXFVANRGG-UHFFFAOYSA-N
- SMILES
- CCCOc1ccc2ccccc2c1C=O
- Source
- ZINC000002526689
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.737 |
| LogS | -4.17 | LogD | 3.408 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.168 |
| HIA | 0.963 | F20 % | 0.979 |
| F30 % | 0.839 | Caco-2 | -4.509 |
| MDCK | -4.648 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.815 | PPB | 88.415 |
| VD | 1.937 | Fu | 1.703 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.857 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.847 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.879 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.384 | CL | 8.935 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.779 | Hepatotoxicity | 0.925 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.083 | Skin Sensitization | 0.541 |
| Carcinogenicity | 0.623 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.219 | IGC50 | 4.168 |
| LC50FM | 5.32 | LC50DM | 5.152 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.613 |
| NR-AhR | 0.838 | NR-Aromatase | 0.067 |
| NR-ER | 0.706 | NR-ER-LBD | 0.54 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.344 |
| SR-ATAD5 | 0.737 | SR-HSE | 0.608 |
| SR-MMP | 0.819 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.