Compound information
- Natural Products
- ZC1088790
- Molecular Formula
- C13H12O2
- Molecular Weight
- 200.083729624 g/mol
- Structure
-
- IUPAC Name
- 2-(methoxymethyl)naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C13H12O2/c1-15-9-11-7-6-10-4-2-3-5-12(10)13(11)8-14/h2-8H,9H2,1H3
- InChI Key
- OGVBVWZKEFNOEJ-UHFFFAOYSA-N
- SMILES
- COCc1ccc2ccccc2c1C=O
- Source
- ZINC000040448984
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 | 2.505 |
| LogS | -2.818 | LogD | 2.403 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.052 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.582 |
| MDCK | -4.556 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 68.599 |
| VD | 2.913 | Fu | 1.217 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.807 |
| CYP2A6 substrate | 0.849 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.624 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.333 |
| CYP2C9 substrate | 0.914 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.855 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.898 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.269 | CL | 8.921 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.539 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.28 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.114 | Skin Sensitization | 0.409 |
| Carcinogenicity | 0.919 | Eye Corrosion | 0.501 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.627 | IGC50 | 3.639 |
| LC50FM | 4.727 | LC50DM | 4.546 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.734 |
| NR-AhR | 0.806 | NR-Aromatase | 0.051 |
| NR-ER | 0.662 | NR-ER-LBD | 0.57 |
| NR-PPAR-gamma | 0.911 | SR-ARE | 0.078 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.661 |
| SR-MMP | 0.713 | SR-p53 | 0.878 |
Similar covalent drugs
No similar covalent drugs found for this compound.