Compound information
- Natural Products
- ZC2035319
- Molecular Formula
- C14H9NOS
- Molecular Weight
- 239.040484908 g/mol
- Structure
-
- IUPAC Name
- 4-(2-naphthyl)thiazole-2-carbaldehyde
- InChI
- InChI=1S/C14H9NOS/c16-8-14-15-13(9-17-14)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H
- InChI Key
- WSHIFWGDBKTJFQ-UHFFFAOYSA-N
- SMILES
- O=Cc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000002582746
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.96 Å2 | LogP | 3.958 |
| LogS | -4.305 | LogD | 4.255 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.925 | Caco-2 | -4.844 |
| MDCK | -4.554 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.091 | PPB | 96.42 |
| VD | 1.734 | Fu | 1.777 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.785 |
| CYP2C19 inhibitor | 0.818 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.684 | CYP2C9 inhibitor | 0.314 |
| CYP2C9 substrate | 0.099 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.724 | CYP2E1 substrate | 0.599 |
| CYP3A4 inhibitor | 0.135 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.303 | CL | 9.235 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.83 |
| Mutagenicity | 0.265 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.086 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.804 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.908 | Respiratory Toxicity | 0.907 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.355 | IGC50 | 4.253 |
| LC50FM | 5.573 | LC50DM | 4.968 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.782 | NR-AR-LBD | 0.668 |
| NR-AhR | 0.958 | NR-Aromatase | 0.105 |
| NR-ER | 0.885 | NR-ER-LBD | 0.758 |
| NR-PPAR-gamma | 0.929 | SR-ARE | 0.805 |
| SR-ATAD5 | 0.884 | SR-HSE | 0.795 |
| SR-MMP | 0.956 | SR-p53 | 0.885 |
Similar covalent drugs
No similar covalent drugs found for this compound.