Compound information
- Natural Products
- ZC2345772
- Molecular Formula
- C17H14N2OS
- Molecular Weight
- 294.082684068 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1-naphthyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C17H14N2OS/c20-16(12-8-9-12)19-17-18-15(10-21-17)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,12H,8-9H2,(H,18,19,20)
- InChI Key
- ZUSNTKVLDVVJJT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2cccc3ccccc23)cs1)C1CC1
- Source
- ZINC000013549007
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 4 |
| 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 | 4.425 |
| LogS | -5.657 | LogD | 5.094 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.74 | Caco-2 | -4.444 |
| MDCK | -4.578 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.065 | PPB | 99.614 |
| VD | 1.195 | Fu | 1.915 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.59 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.691 |
| CYP2C9 substrate | 0.699 | CYP2D6 inhibitor | 0.067 |
| CYP2D6 substrate | 0.77 | CYP2E1 substrate | 0.416 |
| CYP3A4 inhibitor | 0.774 | CYP3A4 substrate | 0.822 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.108 | CL | 4.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.243 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.099 | Skin Sensitization | 0.418 |
| Carcinogenicity | 0.169 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.841 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.916 | IGC50 | 3.983 |
| LC50FM | 4.627 | LC50DM | 4.941 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.856 | NR-AR-LBD | 0.476 |
| NR-AhR | 0.986 | NR-Aromatase | 0.454 |
| NR-ER | 0.884 | NR-ER-LBD | 0.657 |
| NR-PPAR-gamma | 0.919 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.865 | SR-HSE | 0.729 |
| SR-MMP | 0.963 | SR-p53 | 0.861 |
Similar covalent drugs
No similar covalent drugs found for this compound.