Compound information
- Natural Products
- NACP84661
- Molecular Formula
- C12H10O2
- Molecular Weight
- 186.06807956 g/mol
- Structure
-
- IUPAC Name
- 4-methoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3
- InChI Key
- MVXMNHYVCLMLDD-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(OC)C=2C=CC=CC12
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0457593
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.88 |
| LogS | -3.282 | LogD | 2.598 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.011 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.942 | Caco-2 | -4.417 |
| MDCK | -4.716 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.565 | PPB | 69.159 |
| VD | 1.678 | Fu | 1.481 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.818 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.859 |
| CYP2C9 substrate | 0.169 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.803 | CYP2E1 substrate | 0.823 |
| CYP3A4 inhibitor | 0.153 | CYP3A4 substrate | 0.817 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.567 | CL | 9.097 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.119 | Hepatotoxicity | 0.671 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.128 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.904 | Eye Corrosion | 0.841 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.272 | IGC50 | 3.581 |
| LC50FM | 4.799 | LC50DM | 5.009 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.266 | NR-AR-LBD | 0.691 |
| NR-AhR | 0.895 | NR-Aromatase | 0.07 |
| NR-ER | 0.697 | NR-ER-LBD | 0.553 |
| NR-PPAR-gamma | 0.853 | SR-ARE | 0.149 |
| SR-ATAD5 | 0.769 | SR-HSE | 0.587 |
| SR-MMP | 0.854 | SR-p53 | 0.872 |
Similar covalent drugs
No similar covalent drugs found for this compound.