Compound information
- Natural Products
- ZC1071878
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.078644244 g/mol
- Structure
-
- IUPAC Name
- 2,3-dimethoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C13H12O3/c1-15-12-7-9-5-3-4-6-10(9)11(8-14)13(12)16-2/h3-8H,1-2H3
- InChI Key
- VTUMHIXLEZHVEJ-UHFFFAOYSA-N
- SMILES
- COc1cc2ccccc2c(C=O)c1OC
- Source
- ZINC000012956534
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 | 2.533 |
| LogS | -2.648 | LogD | 2.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.011 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.974 | Caco-2 | -4.417 |
| MDCK | -4.767 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.165 | PPB | 90.444 |
| VD | 0.776 | Fu | 1.386 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.266 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.1 |
| CYP2C9 substrate | 0.667 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.684 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.128 | CYP3A4 substrate | 0.467 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.741 | CL | 6.61 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.235 | Hepatotoxicity | 0.155 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.076 | Skin Sensitization | 0.922 |
| Carcinogenicity | 0.418 | Eye Corrosion | 0.122 |
| Eye Irritation | 0.906 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.91 | IGC50 | 3.636 |
| LC50FM | 4.728 | LC50DM | 4.801 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.568 |
| NR-AhR | 0.598 | NR-Aromatase | 0.417 |
| NR-ER | 0.459 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.736 | SR-ARE | 0.22 |
| SR-ATAD5 | 0.737 | SR-HSE | 0.166 |
| SR-MMP | 0.425 | SR-p53 | 0.848 |
Similar covalent drugs
No similar covalent drugs found for this compound.