Compound information
- Natural Products
- ZC2082772
- Molecular Formula
- C11H6F3NOS
- Molecular Weight
- 257.012219472 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(trifluoromethyl)phenyl]thiazole-2-carbaldehyde
- InChI
- InChI=1S/C11H6F3NOS/c12-11(13,14)8-3-1-7(2-4-8)9-6-17-10(5-16)15-9/h1-6H
- InChI Key
- TXAWFIWWLHYMFW-UHFFFAOYSA-N
- SMILES
- O=Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1
- Source
- ZINC000061798778
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.96 Å2 | LogP | 3.672 |
| LogS | -3.879 | LogD | 4.092 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -4.625 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 91.956 |
| VD | 2.203 | Fu | 1.643 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.761 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.574 | CYP2C9 inhibitor | 0.695 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.804 | CYP2E1 substrate | 0.267 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.781 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.057 | CL | 10.653 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.269 | Rat Oral Acute Toxicity | 0.245 |
| FDAMDD | 0.285 | Skin Sensitization | 0.603 |
| Carcinogenicity | 0.533 | Eye Corrosion | 0.182 |
| Eye Irritation | 0.583 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.271 | IGC50 | 3.819 |
| LC50FM | 5.496 | LC50DM | 5.294 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.672 | NR-AR-LBD | 0.38 |
| NR-AhR | 0.783 | NR-Aromatase | 0.117 |
| NR-ER | 0.819 | NR-ER-LBD | 0.71 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.523 |
| SR-ATAD5 | 0.773 | SR-HSE | 0.735 |
| SR-MMP | 0.964 | SR-p53 | 0.848 |
Similar covalent drugs
No similar covalent drugs found for this compound.