Compound information
- Natural Products
- ZC1065146
- Molecular Formula
- C12H10O2
- Molecular Weight
- 186.06807956 g/mol
- Structure
-
- IUPAC Name
- 4-methoxynaphthalene-2-carbaldehyde
- InChI
- InChI=1S/C12H10O2/c1-14-12-7-9(8-13)6-10-4-2-3-5-11(10)12/h2-8H,1H3
- InChI Key
- RJNSXRAUGCVFET-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)cc2ccccc12
- Source
- ZINC000071256841
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 | 2.956 |
| LogS | -3.353 | LogD | 2.587 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.965 | Caco-2 | -4.438 |
| MDCK | -4.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.753 | PPB | 67.46 |
| VD | 1.313 | Fu | 1.05 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.844 |
| CYP2A6 substrate | 0.765 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.725 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.115 |
| CYP2C9 substrate | 0.952 | CYP2D6 inhibitor | 0.299 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.994 |
| CYP3A4 inhibitor | 0.184 | CYP3A4 substrate | 0.217 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 9.903 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.626 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.271 | Skin Sensitization | 0.636 |
| Carcinogenicity | 0.543 | Eye Corrosion | 0.659 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.676 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.862 | IGC50 | 3.582 |
| LC50FM | 4.581 | LC50DM | 4.644 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.185 | NR-Aromatase | 0.065 |
| NR-ER | 0.529 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.599 | SR-ARE | 0.144 |
| SR-ATAD5 | 0.699 | SR-HSE | 0.087 |
| SR-MMP | 0.315 | SR-p53 | 0.691 |
Similar covalent drugs
No similar covalent drugs found for this compound.