Compound information
- Natural Products
- ZC2329692
- Molecular Formula
- C17H12O
- Molecular Weight
- 232.088815004 g/mol
- Structure
-
- IUPAC Name
- 2-(1-naphthyl)benzaldehyde
- InChI
- InChI=1S/C17H12O/c18-12-14-7-2-4-10-16(14)17-11-5-8-13-6-1-3-9-15(13)17/h1-12H
- InChI Key
- STJQFERWDGKJOK-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1-c1cccc2ccccc12
- Source
- ZINC000034444922
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 | 4.488 |
| LogS | -5.402 | LogD | 3.799 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.064 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.927 | Caco-2 | -4.509 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.277 | PPB | 98.376 |
| VD | 1.696 | Fu | 1.695 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.9 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 0.123 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.816 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.325 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.384 | CL | 8.233 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.108 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.226 | Skin Sensitization | 0.322 |
| Carcinogenicity | 0.983 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.401 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.749 | IGC50 | 4.309 |
| LC50FM | 5.922 | LC50DM | 5.902 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.625 | NR-AR-LBD | 0.549 |
| NR-AhR | 0.842 | NR-Aromatase | 0.147 |
| NR-ER | 0.818 | NR-ER-LBD | 0.673 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.515 |
| SR-ATAD5 | 0.799 | SR-HSE | 0.336 |
| SR-MMP | 0.91 | SR-p53 | 0.875 |
Similar covalent drugs
No similar covalent drugs found for this compound.