Compound information
- Natural Products
- ZC2419249
- Molecular Formula
- C17H14N2OS
- Molecular Weight
- 294.082684068 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-naphthyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C17H14N2OS/c20-16(12-6-7-12)19-17-18-15(10-21-17)14-8-5-11-3-1-2-4-13(11)9-14/h1-5,8-10,12H,6-7H2,(H,18,19,20)
- InChI Key
- BMVGSGDKQMXFPK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CC1
- Source
- ZINC000000084245
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 | 4.466 |
| LogS | -5.673 | LogD | 5.143 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.689 | Caco-2 | -4.614 |
| MDCK | -4.685 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 99.271 |
| VD | 1.284 | Fu | 1.897 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.802 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.625 |
| CYP2C9 substrate | 0.734 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.723 | CYP2E1 substrate | 0.443 |
| CYP3A4 inhibitor | 0.47 | CYP3A4 substrate | 0.822 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.077 | CL | 5.049 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.104 | Hepatotoxicity | 0.096 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.077 | Skin Sensitization | 0.391 |
| Carcinogenicity | 0.216 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.58 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.472 | IGC50 | 3.909 |
| LC50FM | 4.257 | LC50DM | 4.798 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.849 | NR-AR-LBD | 0.476 |
| NR-AhR | 0.983 | NR-Aromatase | 0.41 |
| NR-ER | 0.902 | NR-ER-LBD | 0.722 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.897 |
| SR-ATAD5 | 0.882 | SR-HSE | 0.757 |
| SR-MMP | 0.963 | SR-p53 | 0.871 |
Similar covalent drugs
No similar covalent drugs found for this compound.