Compound information
- Natural Products
- ZC2035330
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-butoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H16O2/c1-2-3-10-17-15-9-8-12-6-4-5-7-13(12)14(15)11-16/h4-9,11H,2-3,10H2,1H3
- InChI Key
- IIBSJUNEKLZMST-UHFFFAOYSA-N
- SMILES
- CCCCOc1ccc2ccccc2c1C=O
- Source
- ZINC000002999943
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.313 |
| LogS | -4.714 | LogD | 3.713 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.048 |
| HIA | 0.962 | F20 % | 0.96 |
| F30 % | 0.728 | Caco-2 | -4.531 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.714 | PPB | 92.235 |
| VD | 1.862 | Fu | 1.745 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.915 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.695 | CYP2C9 inhibitor | 0.839 |
| CYP2C9 substrate | 0.943 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.164 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.388 | CL | 8.619 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.862 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.092 | Skin Sensitization | 0.601 |
| Carcinogenicity | 0.556 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.922 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.386 | IGC50 | 4.515 |
| LC50FM | 5.624 | LC50DM | 5.36 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.581 |
| NR-AhR | 0.832 | NR-Aromatase | 0.095 |
| NR-ER | 0.725 | NR-ER-LBD | 0.548 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.379 |
| SR-ATAD5 | 0.743 | SR-HSE | 0.664 |
| SR-MMP | 0.845 | SR-p53 | 0.866 |
Similar covalent drugs
No similar covalent drugs found for this compound.