Compound information
- Natural Products
- ZC1087086
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.078644244 g/mol
- Structure
-
- IUPAC Name
- 2,4-dimethoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C13H12O3/c1-15-12-7-13(16-2)11(8-14)9-5-3-4-6-10(9)12/h3-8H,1-2H3
- InChI Key
- NNQTVZVNHYJOKQ-UHFFFAOYSA-N
- SMILES
- COc1cc(OC)c2ccccc2c1C=O
- Source
- ZINC000039250080
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 2.784 |
| LogS | -3.137 | LogD | 2.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.012 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.966 | Caco-2 | -4.465 |
| MDCK | -4.809 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 88.919 |
| VD | 0.897 | Fu | 1.417 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.595 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.3 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.865 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.3 | CYP3A4 substrate | 0.316 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.724 | CL | 8.717 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.186 | Hepatotoxicity | 0.637 |
| Mutagenicity | 0.114 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.074 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.455 | Eye Corrosion | 0.076 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.75 | IGC50 | 3.807 |
| LC50FM | 4.888 | LC50DM | 4.917 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.314 | NR-AR-LBD | 0.728 |
| NR-AhR | 0.883 | NR-Aromatase | 0.435 |
| NR-ER | 0.576 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.803 | SR-ARE | 0.264 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.652 |
| SR-MMP | 0.563 | SR-p53 | 0.877 |
Similar covalent drugs
No similar covalent drugs found for this compound.