Compound information
- Natural Products
- ZC1064717
- Molecular Formula
- C12H10O2
- Molecular Weight
- 186.06807956 g/mol
- Structure
-
- IUPAC Name
- 8-methoxynaphthalene-2-carbaldehyde
- InChI
- InChI=1S/C12H10O2/c1-14-12-4-2-3-10-6-5-9(8-13)7-11(10)12/h2-8H,1H3
- InChI Key
- XSYDCPIHIFFZRU-UHFFFAOYSA-N
- SMILES
- COc1cccc2ccc(C=O)cc12
- Source
- ZINC000071256852
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 | 2.919 |
| LogS | -3.465 | LogD | 2.614 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.013 |
| HIA | 0.962 | F20 % | 0.982 |
| F30 % | 0.941 | Caco-2 | -4.54 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.558 | PPB | 63.709 |
| VD | 1.456 | Fu | 1.138 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.889 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.675 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.288 |
| CYP2C9 substrate | 0.297 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.773 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.281 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.639 | CL | 10.077 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.082 | Hepatotoxicity | 0.618 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.21 | Skin Sensitization | 0.546 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.587 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.821 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.838 | IGC50 | 3.616 |
| LC50FM | 4.719 | LC50DM | 4.842 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.329 | NR-Aromatase | 0.053 |
| NR-ER | 0.558 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.598 | SR-ARE | 0.155 |
| SR-ATAD5 | 0.704 | SR-HSE | 0.107 |
| SR-MMP | 0.339 | SR-p53 | 0.739 |
Similar covalent drugs
No similar covalent drugs found for this compound.