Compound information
- Natural Products
- ZC1073003
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.078644244 g/mol
- Structure
-
- IUPAC Name
- 2,7-dimethoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C13H12O3/c1-15-10-5-3-9-4-6-13(16-2)12(8-14)11(9)7-10/h3-8H,1-2H3
- InChI Key
- PTTJQHKRNJYUGV-UHFFFAOYSA-N
- SMILES
- COc1ccc2ccc(OC)c(C=O)c2c1
- Source
- ZINC000000453519
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 | 2.882 |
| LogS | -3.435 | LogD | 2.902 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.021 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.94 | Caco-2 | -4.584 |
| MDCK | -4.716 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.07 | PPB | 95.319 |
| VD | 1.166 | Fu | 1.414 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.722 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.421 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.896 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.296 | CYP3A4 substrate | 0.152 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.699 | CL | 10.084 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.309 | Hepatotoxicity | 0.346 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.12 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.736 | Eye Corrosion | 0.105 |
| Eye Irritation | 0.867 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.389 | IGC50 | 3.692 |
| LC50FM | 5.14 | LC50DM | 5.071 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.364 | NR-AR-LBD | 0.761 |
| NR-AhR | 0.845 | NR-Aromatase | 0.127 |
| NR-ER | 0.726 | NR-ER-LBD | 0.502 |
| NR-PPAR-gamma | 0.837 | SR-ARE | 0.269 |
| SR-ATAD5 | 0.819 | SR-HSE | 0.608 |
| SR-MMP | 0.526 | SR-p53 | 0.89 |
Similar covalent drugs
No similar covalent drugs found for this compound.