Compound information
- Natural Products
- ZC2353179
- Molecular Formula
- C15H11ClN2OS
- Molecular Weight
- 302.028061652 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(1-naphthyl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C15H11ClN2OS/c16-8-14(19)18-15-17-13(9-20-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9H,8H2,(H,17,18,19)
- InChI Key
- FEKAAWIPCWXDKZ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1nc(-c2cccc3ccccc23)cs1
- Source
- ZINC000006342611
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 4.017 |
| LogS | -5.38 | LogD | 4.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.547 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.974 |
| F30 % | 0.905 | Caco-2 | -4.484 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.216 | PPB | 98.955 |
| VD | 1.334 | Fu | 2.077 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.819 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.905 |
| CYP2C9 substrate | 0.14 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.745 | CYP2E1 substrate | 0.423 |
| CYP3A4 inhibitor | 0.845 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.37 | CL | 7.993 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.194 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.069 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.054 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.123 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.665 | IGC50 | 4.136 |
| LC50FM | 5.886 | LC50DM | 4.742 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.622 | NR-AR-LBD | 0.806 |
| NR-AhR | 0.989 | NR-Aromatase | 0.361 |
| NR-ER | 0.857 | NR-ER-LBD | 0.793 |
| NR-PPAR-gamma | 0.979 | SR-ARE | 0.988 |
| SR-ATAD5 | 0.947 | SR-HSE | 0.931 |
| SR-MMP | 0.969 | SR-p53 | 0.963 |
Similar covalent drugs
No similar covalent drugs found for this compound.