Compound information
- Natural Products
- ZC2327493
- Molecular Formula
- C17H12O
- Molecular Weight
- 232.088815004 g/mol
- Structure
-
- IUPAC Name
- 3-(2-naphthyl)benzaldehyde
- InChI
- InChI=1S/C17H12O/c18-12-13-4-3-7-15(10-13)17-9-8-14-5-1-2-6-16(14)11-17/h1-12H
- InChI Key
- BRFKOOFPFQKSIG-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccc3ccccc3c2)c1
- Source
- ZINC000002529017
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 | 4.641 |
| LogS | -5.754 | LogD | 4.124 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.067 | Pgp substrate | 0.729 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.943 | Caco-2 | -4.613 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 92.143 |
| VD | 1.732 | Fu | 1.53 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.855 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.685 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.33 |
| CYP2C9 substrate | 0.089 | CYP2D6 inhibitor | 0.118 |
| CYP2D6 substrate | 0.79 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.287 | CL | 8.946 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.257 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.07 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.292 | Skin Sensitization | 0.343 |
| Carcinogenicity | 0.716 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.059 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.477 | IGC50 | 4.952 |
| LC50FM | 5.878 | LC50DM | 5.795 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.582 | NR-AR-LBD | 0.343 |
| NR-AhR | 0.494 | NR-Aromatase | 0.083 |
| NR-ER | 0.874 | NR-ER-LBD | 0.728 |
| NR-PPAR-gamma | 0.889 | SR-ARE | 0.5 |
| SR-ATAD5 | 0.793 | SR-HSE | 0.184 |
| SR-MMP | 0.851 | SR-p53 | 0.804 |
Similar covalent drugs
No similar covalent drugs found for this compound.