Compound information
- Natural Products
- ZC1078207
- Molecular Formula
- C13H12O2
- Molecular Weight
- 200.083729624 g/mol
- Structure
-
- IUPAC Name
- 2-(2-methoxy-1-naphthyl)acetaldehyde
- InChI
- InChI=1S/C13H12O2/c1-15-13-7-6-10-4-2-3-5-11(10)12(13)8-9-14/h2-7,9H,8H2,1H3
- InChI Key
- XOAVYDZXOVOAJE-UHFFFAOYSA-N
- SMILES
- COc1ccc2ccccc2c1CC=O
- Source
- ZINC000082954665
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.469 |
| LogS | -2.82 | LogD | 2.156 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.525 | Pgp substrate | 0.006 |
| HIA | 0.968 | F20 % | 0.987 |
| F30 % | 0.956 | Caco-2 | -4.537 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.66 | PPB | 62.778 |
| VD | 1.331 | Fu | 1.369 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.771 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.655 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.215 |
| CYP2C9 substrate | 0.952 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.806 |
| CYP3A4 inhibitor | 0.135 | CYP3A4 substrate | 0.485 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.77 | CL | 10.462 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.808 |
| Mutagenicity | 0.38 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.107 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.516 | Eye Corrosion | 0.028 |
| Eye Irritation | 0.821 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.853 | IGC50 | 4.139 |
| LC50FM | 4.83 | LC50DM | 4.863 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.458 |
| NR-AhR | 0.866 | NR-Aromatase | 0.091 |
| NR-ER | 0.684 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.733 | SR-ARE | 0.103 |
| SR-ATAD5 | 0.685 | SR-HSE | 0.182 |
| SR-MMP | 0.197 | SR-p53 | 0.725 |
Similar covalent drugs
No similar covalent drugs found for this compound.