Compound information
- Natural Products
- ZC2157809
- Molecular Formula
- C13H11ClN2OS
- Molecular Weight
- 278.028061652 g/mol
- Structure
-
- IUPAC Name
- N-[5-[(2-chlorophenyl)methyl]thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C13H11ClN2OS/c1-2-12(17)16-13-15-8-10(18-13)7-9-5-3-4-6-11(9)14/h2-6,8H,1,7H2,(H,15,16,17)
- InChI Key
- SSJJCYHETRTJTN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ncc(Cc2ccccc2Cl)s1
- Source
- ZINC001775996402
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.657 |
| LogS | -4.188 | LogD | 4.097 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.379 | Pgp substrate | 0.011 |
| HIA | 0.955 | F20 % | 0.994 |
| F30 % | 0.715 | Caco-2 | -4.614 |
| MDCK | -4.644 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.125 | PPB | 97.849 |
| VD | 0.443 | Fu | 1.84 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.99 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.87 | CYP2E1 substrate | 0.882 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.183 | CL | 8.088 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.85 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.126 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.046 | Respiratory Toxicity | 0.288 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.842 | IGC50 | 4.015 |
| LC50FM | 5.922 | LC50DM | 5.273 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.932 | NR-Aromatase | 0.067 |
| NR-ER | 0.619 | NR-ER-LBD | 0.49 |
| NR-PPAR-gamma | 0.884 | SR-ARE | 0.908 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.589 |
| SR-MMP | 0.96 | SR-p53 | 0.813 |
Similar covalent drugs
No similar covalent drugs found for this compound.