Compound information
- Natural Products
- ZC768540
- Molecular Formula
- C11H10N2OS
- Molecular Weight
- 218.05138394 g/mol
- Structure
-
- IUPAC Name
- N-(1,2-benzothiazol-3-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C11H10N2OS/c1-2-11(14)12-7-9-8-5-3-4-6-10(8)15-13-9/h2-6H,1,7H2,(H,12,14)
- InChI Key
- WGWFYEHDFFHFRX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1nsc2ccccc12
- Source
- ZINC000164944583
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| 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 | 2.011 |
| LogS | -2.864 | LogD | 2.065 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.6 |
| HIA | 0.961 | F20 % | 0.959 |
| F30 % | 0.18 | Caco-2 | -4.457 |
| MDCK | -4.497 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.569 | PPB | 79.772 |
| VD | 0.968 | Fu | 0.961 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.846 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.162 |
| CYP2C9 substrate | 0.196 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.805 | CYP2E1 substrate | 0.218 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.623 | CL | 5.865 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.083 | Hepatotoxicity | 0.654 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.032 |
| FDAMDD | 0.303 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.413 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.647 | Respiratory Toxicity | 0.474 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.978 | IGC50 | 3.736 |
| LC50FM | 4.297 | LC50DM | 4.664 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.562 |
| NR-AhR | 0.907 | NR-Aromatase | 0.056 |
| NR-ER | 0.508 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.654 |
| SR-MMP | 0.191 | SR-p53 | 0.633 |
Similar covalent drugs
No similar covalent drugs found for this compound.