Compound information
- Natural Products
- ZC2329053
- Molecular Formula
- C17H12O
- Molecular Weight
- 232.088815004 g/mol
- Structure
-
- IUPAC Name
- 2-phenylnaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C17H12O/c18-12-17-15-9-5-4-8-14(15)10-11-16(17)13-6-2-1-3-7-13/h1-12H
- InChI Key
- ZUJDQEYJDDBQEF-UHFFFAOYSA-N
- SMILES
- O=Cc1c(-c2ccccc2)ccc2ccccc12
- Source
- ZINC000034474678
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.524 |
| LogS | -5.157 | LogD | 3.762 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.716 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.942 | Caco-2 | -4.529 |
| MDCK | -4.584 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.173 | PPB | 97.849 |
| VD | 1.67 | Fu | 1.692 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.705 | CYP2B6 substrate | 0.8 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.172 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.185 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.258 | CL | 8.638 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.178 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.2 | Skin Sensitization | 0.764 |
| Carcinogenicity | 0.956 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.501 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.607 | IGC50 | 4.471 |
| LC50FM | 5.873 | LC50DM | 5.991 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.613 | NR-AR-LBD | 0.784 |
| NR-AhR | 0.904 | NR-Aromatase | 0.219 |
| NR-ER | 0.841 | NR-ER-LBD | 0.72 |
| NR-PPAR-gamma | 0.951 | SR-ARE | 0.573 |
| SR-ATAD5 | 0.832 | SR-HSE | 0.657 |
| SR-MMP | 0.927 | SR-p53 | 0.911 |
Similar covalent drugs
No similar covalent drugs found for this compound.