Compound information
- Natural Products
- ZC2036861
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-isobutoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H16O2/c1-11(2)10-17-15-8-7-12-5-3-4-6-13(12)14(15)9-16/h3-9,11H,10H2,1-2H3
- InChI Key
- RSUCBGLEIDEBLH-UHFFFAOYSA-N
- SMILES
- CC(C)COc1ccc2ccccc2c1C=O
- Source
- ZINC000035101574
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 4.084 |
| LogS | -4.74 | LogD | 3.904 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.421 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.965 | Caco-2 | -4.626 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.293 | PPB | 85.677 |
| VD | 3.523 | Fu | 1.638 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.666 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.977 |
| CYP2C9 substrate | 0.251 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.86 | CYP2E1 substrate | 0.444 |
| CYP3A4 inhibitor | 0.186 | CYP3A4 substrate | 0.835 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.435 | CL | 7.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.889 | Hepatotoxicity | 0.867 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.132 | Skin Sensitization | 0.79 |
| Carcinogenicity | 0.817 | Eye Corrosion | 0.061 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.479 | IGC50 | 4.131 |
| LC50FM | 5.539 | LC50DM | 5.258 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.537 |
| NR-AhR | 0.77 | NR-Aromatase | 0.09 |
| NR-ER | 0.685 | NR-ER-LBD | 0.574 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.22 |
| SR-ATAD5 | 0.696 | SR-HSE | 0.577 |
| SR-MMP | 0.84 | SR-p53 | 0.856 |
Similar covalent drugs
No similar covalent drugs found for this compound.