Compound information
- Natural Products
- ZC1682069
- Molecular Formula
- C14H14N2OS
- Molecular Weight
- 258.082684068 g/mol
- Structure
-
- IUPAC Name
- N-(5-methyl-4-phenyl-thiazol-2-yl)cyclopropanecarboxamide
- InChI
- InChI=1S/C14H14N2OS/c1-9-12(10-5-3-2-4-6-10)15-14(18-9)16-13(17)11-7-8-11/h2-6,11H,7-8H2,1H3,(H,15,16,17)
- InChI Key
- HKTVCVZAOFXLJJ-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)C2CC2)nc1-c1ccccc1
- Source
- ZINC000006254847
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.372 |
| LogS | -4.307 | LogD | 4.379 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.019 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.833 | Caco-2 | -4.489 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.332 | PPB | 93.842 |
| VD | 1.124 | Fu | 1.96 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.961 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.535 | CYP2E1 substrate | 0.282 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.535 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.116 | CL | 8.009 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.136 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.058 | Skin Sensitization | 0.523 |
| Carcinogenicity | 0.322 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.626 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.867 | IGC50 | 3.645 |
| LC50FM | 5.202 | LC50DM | 4.711 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.803 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.97 | NR-Aromatase | 0.153 |
| NR-ER | 0.829 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.823 | SR-ARE | 0.657 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.274 |
| SR-MMP | 0.949 | SR-p53 | 0.697 |
Similar covalent drugs
No similar covalent drugs found for this compound.