Compound information
- Natural Products
- ZC2777901
- Molecular Formula
- C19H16O2
- Molecular Weight
- 276.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-(o-tolylmethoxy)naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C19H16O2/c1-14-6-2-3-8-16(14)13-21-19-11-10-15-7-4-5-9-17(15)18(19)12-20/h2-12H,13H2,1H3
- InChI Key
- ZYWRYRFTOLEHFH-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1COc1ccc2ccccc2c1C=O
- Source
- ZINC000011861477
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.493 |
| LogS | -5.407 | LogD | 4.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.089 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.943 | Caco-2 | -4.65 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.236 | PPB | 99.258 |
| VD | 1.101 | Fu | 1.701 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.975 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.807 | CYP2C9 inhibitor | 0.955 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.165 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.68 |
| CYP3A4 inhibitor | 0.586 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.299 | CL | 9.816 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.626 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.229 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.181 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.678 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.609 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.44 | IGC50 | 4.894 |
| LC50FM | 5.624 | LC50DM | 5.711 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.685 |
| NR-AhR | 0.852 | NR-Aromatase | 0.179 |
| NR-ER | 0.754 | NR-ER-LBD | 0.636 |
| NR-PPAR-gamma | 0.89 | SR-ARE | 0.494 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.715 |
| SR-MMP | 0.863 | SR-p53 | 0.89 |
Similar covalent drugs
No similar covalent drugs found for this compound.