Compound information
- Natural Products
- ZC1328344
- Molecular Formula
- C10H6ClNOS
- Molecular Weight
- 222.985862492 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)thiazole-2-carbaldehyde
- InChI
- InChI=1S/C10H6ClNOS/c11-8-4-2-1-3-7(8)9-6-14-10(5-13)12-9/h1-6H
- InChI Key
- DRPRJACJPMGESZ-UHFFFAOYSA-N
- SMILES
- O=Cc1nc(-c2ccccc2Cl)cs1
- Source
- ZINC000002582750
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.96 Å2 | LogP | 3.287 |
| LogS | -3.752 | LogD | 3.23 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.942 | Caco-2 | -4.787 |
| MDCK | -4.446 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.175 | PPB | 97.094 |
| VD | 1.052 | Fu | 1.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.965 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.409 |
| CYP2C9 substrate | 0.292 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.525 | CYP2E1 substrate | 0.343 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.751 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 9.259 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.915 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.079 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.118 |
| Eye Irritation | 0.888 | Respiratory Toxicity | 0.933 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.403 | IGC50 | 3.983 |
| LC50FM | 5.72 | LC50DM | 5.312 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.79 | NR-AR-LBD | 0.499 |
| NR-AhR | 0.915 | NR-Aromatase | 0.081 |
| NR-ER | 0.841 | NR-ER-LBD | 0.613 |
| NR-PPAR-gamma | 0.873 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.853 | SR-HSE | 0.727 |
| SR-MMP | 0.972 | SR-p53 | 0.827 |
Similar covalent drugs
No similar covalent drugs found for this compound.