Compound information
- Natural Products
- ZC2771454
- Molecular Formula
- C19H16O2
- Molecular Weight
- 276.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-(p-tolylmethoxy)naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C19H16O2/c1-14-6-8-15(9-7-14)13-21-19-11-10-16-4-2-3-5-17(16)18(19)12-20/h2-12H,13H2,1H3
- InChI Key
- SHKBYFZWHYIBGW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(COc2ccc3ccccc3c2C=O)cc1
- Source
- ZINC000004739291
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 | 4.618 |
| LogS | -5.596 | LogD | 4.238 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.429 |
| HIA | 0.957 | F20 % | 0.992 |
| F30 % | 0.94 | Caco-2 | -4.652 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.164 | PPB | 97.971 |
| VD | 0.853 | Fu | 1.737 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.843 |
| CYP2A6 substrate | 0.65 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.879 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.944 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.558 |
| CYP3A4 inhibitor | 0.402 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.204 | CL | 10.078 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.836 | Hepatotoxicity | 0.897 |
| Mutagenicity | 0.296 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.192 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.41 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.118 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.199 | IGC50 | 5.085 |
| LC50FM | 5.606 | LC50DM | 5.85 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.2 | NR-AR-LBD | 0.611 |
| NR-AhR | 0.801 | NR-Aromatase | 0.18 |
| NR-ER | 0.736 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.444 |
| SR-ATAD5 | 0.78 | SR-HSE | 0.623 |
| SR-MMP | 0.851 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.