Compound information
- Natural Products
- ZC770524
- Molecular Formula
- C11H10N2O2S
- Molecular Weight
- 234.04629856 g/mol
- Structure
-
- IUPAC Name
- N-(2-methoxy-1,3-benzothiazol-6-yl)prop-2-enamide
- InChI
- InChI=1S/C11H10N2O2S/c1-3-10(14)12-7-4-5-8-9(6-7)16-11(13-8)15-2/h3-6H,1H2,2H3,(H,12,14)
- InChI Key
- BYEJSBJVYDIWAB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc2nc(OC)sc2c1
- Source
- ZINC000863971034
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 2.904 |
| LogS | -3.891 | LogD | 2.903 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.239 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.773 | Caco-2 | -4.653 |
| MDCK | -4.552 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.204 | PPB | 95.581 |
| VD | 0.496 | Fu | 1.643 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.761 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.646 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.193 |
| CYP2C9 substrate | 0.142 | CYP2D6 inhibitor | 0.067 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.836 |
| CYP3A4 inhibitor | 0.114 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.45 | CL | 8.618 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.159 | Hepatotoxicity | 0.772 |
| Mutagenicity | 0.709 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.436 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.491 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.633 | Respiratory Toxicity | 0.586 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.564 | IGC50 | 3.856 |
| LC50FM | 5.066 | LC50DM | 5.546 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.554 | NR-AR-LBD | 0.582 |
| NR-AhR | 0.975 | NR-Aromatase | 0.065 |
| NR-ER | 0.727 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.859 | SR-ARE | 0.933 |
| SR-ATAD5 | 0.86 | SR-HSE | 0.71 |
| SR-MMP | 0.864 | SR-p53 | 0.877 |
Similar covalent drugs
No similar covalent drugs found for this compound.