Compound information
- Natural Products
- ZC1066242
- Molecular Formula
- C12H10O2
- Molecular Weight
- 186.06807956 g/mol
- Structure
-
- IUPAC Name
- 6-methoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H10O2/c1-14-11-5-6-12-9(7-11)3-2-4-10(12)8-13/h2-8H,1H3
- InChI Key
- RQSRLHYBIGCTIS-UHFFFAOYSA-N
- SMILES
- COc1ccc2c(C=O)cccc2c1
- Source
- ZINC000039119984
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 | 2.96 |
| LogS | -3.479 | LogD | 2.802 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.93 | Caco-2 | -4.494 |
| MDCK | -4.578 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.719 | PPB | 81.151 |
| VD | 1.64 | Fu | 1.288 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.873 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.246 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.265 |
| CYP2D6 substrate | 0.927 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.338 | CYP3A4 substrate | 0.156 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 9.635 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.115 | Hepatotoxicity | 0.823 |
| Mutagenicity | 0.109 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.265 | Skin Sensitization | 0.92 |
| Carcinogenicity | 0.84 | Eye Corrosion | 0.607 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.893 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.928 | IGC50 | 3.731 |
| LC50FM | 4.972 | LC50DM | 5.211 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.653 |
| NR-AhR | 0.746 | NR-Aromatase | 0.041 |
| NR-ER | 0.745 | NR-ER-LBD | 0.497 |
| NR-PPAR-gamma | 0.848 | SR-ARE | 0.157 |
| SR-ATAD5 | 0.787 | SR-HSE | 0.276 |
| SR-MMP | 0.705 | SR-p53 | 0.858 |
Similar covalent drugs
No similar covalent drugs found for this compound.