Compound information
- Natural Products
- ZC2448034
- Molecular Formula
- C21H16N2O2
- Molecular Weight
- 328.121177752 g/mol
- Structure
-
- IUPAC Name
- 2-[(3-methylquinoxalin-2-yl)methoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C21H16N2O2/c1-14-20(23-19-9-5-4-8-18(19)22-14)13-25-21-11-10-15-6-2-3-7-16(15)17(21)12-24/h2-12H,13H2,1H3
- InChI Key
- QHIBENQNQSJZEP-UHFFFAOYSA-N
- SMILES
- Cc1nc2ccccc2nc1COc1ccc2ccccc2c1C=O
- Source
- ZINC000016265426
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.08 Å2 | LogP | 3.865 |
| LogS | -4.571 | LogD | 3.43 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.959 | Caco-2 | -4.566 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.437 | PPB | 98.554 |
| VD | 1.107 | Fu | 1.742 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.984 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.404 |
| CYP3A4 inhibitor | 0.788 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.247 | CL | 6.476 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.569 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.532 | Skin Sensitization | 0.648 |
| Carcinogenicity | 0.976 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.062 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.589 | IGC50 | 4.685 |
| LC50FM | 4.603 | LC50DM | 5.434 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.918 |
| NR-AhR | 0.922 | NR-Aromatase | 0.395 |
| NR-ER | 0.724 | NR-ER-LBD | 0.597 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.903 |
| SR-MMP | 0.838 | SR-p53 | 0.95 |
Similar covalent drugs
No similar covalent drugs found for this compound.