Compound information
- Natural Products
- NACP161301
- Molecular Formula
- C12H10O2
- Molecular Weight
- 186.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-methoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3
- InChI Key
- YIQGLTKAOHRZOL-UHFFFAOYSA-N
- SMILES
- O=CC1=C(OC)C=CC=2C=CC=CC21
- CAS
- 5392-12-1
- SuperClass
- Benzenoids
- Class
- Naphthalenes
- SubClass
- NaN
- Source
- CNP0049833
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 | 2.823 |
| LogS | -2.926 | LogD | 2.644 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.019 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.955 | Caco-2 | -4.492 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.357 | PPB | 78.185 |
| VD | 1.64 | Fu | 1.408 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.715 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.646 |
| CYP2C9 substrate | 0.359 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.773 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.14 | CYP3A4 substrate | 0.761 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 9.096 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.374 | Hepatotoxicity | 0.646 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.098 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.746 | Eye Corrosion | 0.468 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.614 | IGC50 | 3.737 |
| LC50FM | 4.845 | LC50DM | 4.879 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.218 | NR-AR-LBD | 0.661 |
| NR-AhR | 0.793 | NR-Aromatase | 0.062 |
| NR-ER | 0.688 | NR-ER-LBD | 0.519 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.134 |
| SR-ATAD5 | 0.755 | SR-HSE | 0.414 |
| SR-MMP | 0.497 | SR-p53 | 0.872 |
Similar covalent drugs
No similar covalent drugs found for this compound.