Compound information
- Natural Products
- ZC2087902
- Molecular Formula
- C15H16N2O2S
- Molecular Weight
- 288.093248752 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-ethoxyphenyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C15H16N2O2S/c1-2-19-13-6-4-3-5-11(13)12-9-20-15(16-12)17-14(18)10-7-8-10/h3-6,9-10H,2,7-8H2,1H3,(H,16,17,18)
- InChI Key
- VMQULUOBCCZHLW-UHFFFAOYSA-N
- SMILES
- CCOc1ccccc1-c1csc(NC(=O)C2CC2)n1
- Source
- ZINC000027756735
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.494 |
| LogS | -4.833 | LogD | 4.347 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.653 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.731 | Caco-2 | -4.526 |
| MDCK | -4.531 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 88.147 |
| VD | 1.285 | Fu | 1.63 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.609 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.703 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.916 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.466 | CYP2E1 substrate | 0.253 |
| CYP3A4 inhibitor | 0.326 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.114 | CL | 6.03 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.099 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.046 | Skin Sensitization | 0.031 |
| Carcinogenicity | 0.233 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.66 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.979 | IGC50 | 3.482 |
| LC50FM | 5.277 | LC50DM | 4.818 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.851 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.969 | NR-Aromatase | 0.252 |
| NR-ER | 0.856 | NR-ER-LBD | 0.501 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.842 | SR-HSE | 0.579 |
| SR-MMP | 0.961 | SR-p53 | 0.764 |
Similar covalent drugs
No similar covalent drugs found for this compound.