Compound information
- Natural Products
- ZC1066624
- Molecular Formula
- C12H10O2
- Molecular Weight
- 186.06807956 g/mol
- Structure
-
- IUPAC Name
- 1-methoxynaphthalene-2-carbaldehyde
- InChI
- InChI=1S/C12H10O2/c1-14-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-8H,1H3
- InChI Key
- VPMICVLTBHRPNL-UHFFFAOYSA-N
- SMILES
- COc1c(C=O)ccc2ccccc12
- Source
- ZINC000039399981
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 | 2.987 |
| LogS | -2.996 | LogD | 2.566 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.01 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.968 | Caco-2 | -4.4 |
| MDCK | -4.637 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.456 | PPB | 73.034 |
| VD | 1.488 | Fu | 1.345 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.765 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.623 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.561 | CYP2E1 substrate | 0.826 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.846 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 8.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.322 | Hepatotoxicity | 0.633 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.1 | Skin Sensitization | 0.853 |
| Carcinogenicity | 0.841 | Eye Corrosion | 0.687 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.28 | IGC50 | 3.488 |
| LC50FM | 4.744 | LC50DM | 4.829 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.179 | NR-AR-LBD | 0.457 |
| NR-AhR | 0.783 | NR-Aromatase | 0.065 |
| NR-ER | 0.653 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.726 | SR-ARE | 0.142 |
| SR-ATAD5 | 0.734 | SR-HSE | 0.213 |
| SR-MMP | 0.55 | SR-p53 | 0.845 |
Similar covalent drugs
No similar covalent drugs found for this compound.