Compound information
- Natural Products
- ZC1332094
- Molecular Formula
- C13H12N2OS
- Molecular Weight
- 244.067034004 g/mol
- Structure
-
- IUPAC Name
- N-(5-phenylthiazol-2-yl)cyclopropanecarboxamide
- InChI
- InChI=1S/C13H12N2OS/c16-12(10-6-7-10)15-13-14-8-11(17-13)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,15,16)
- InChI Key
- BBIQWHORQRVINH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ncc(-c2ccccc2)s1)C1CC1
- Source
- ZINC000034268830
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 3.196 |
| LogS | -4.024 | LogD | 3.915 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.216 | Pgp substrate | 0.009 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.702 | Caco-2 | -4.491 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 92.069 |
| VD | 0.973 | Fu | 1.597 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.522 |
| CYP2A6 substrate | 0.632 | CYP2B6 substrate | 0.751 |
| CYP2C19 inhibitor | 0.858 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.964 |
| CYP2C9 substrate | 0.888 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.441 | CYP2E1 substrate | 0.364 |
| CYP3A4 inhibitor | 0.136 | CYP3A4 substrate | 0.428 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.11 | CL | 5.093 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.092 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.056 | Skin Sensitization | 0.607 |
| Carcinogenicity | 0.195 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.534 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.456 | IGC50 | 3.605 |
| LC50FM | 5.013 | LC50DM | 4.542 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.831 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.976 | NR-Aromatase | 0.148 |
| NR-ER | 0.856 | NR-ER-LBD | 0.475 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.769 |
| SR-ATAD5 | 0.841 | SR-HSE | 0.326 |
| SR-MMP | 0.938 | SR-p53 | 0.728 |
Similar covalent drugs
No similar covalent drugs found for this compound.