Compound information
- Natural Products
- ZC184968
- Molecular Formula
- C8H10N2O2S
- Molecular Weight
- 198.04629856 g/mol
- Structure
-
- IUPAC Name
- N-[4-(methoxymethyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C8H10N2O2S/c1-3-7(11)10-8-9-6(4-12-2)5-13-8/h3,5H,1,4H2,2H3,(H,9,10,11)
- InChI Key
- SJQXXYVYDGRHTH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1nc(COC)cs1
- Source
- ZINC000848979279
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 1.285 |
| LogS | -2.729 | LogD | 1.721 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.203 | Pgp substrate | 0.021 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.707 | Caco-2 | -4.554 |
| MDCK | -4.541 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.406 | PPB | 79.682 |
| VD | 0.783 | Fu | 0.784 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.753 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.188 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.82 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.895 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.195 | CL | 9.02 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.12 | Hepatotoxicity | 0.604 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.155 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.386 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.624 | Respiratory Toxicity | 0.35 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 2.111 |
| LC50FM | 3.981 | LC50DM | 4.762 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.283 |
| NR-AhR | 0.395 | NR-Aromatase | 0.047 |
| NR-ER | 0.424 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.756 | SR-ARE | 0.805 |
| SR-ATAD5 | 0.777 | SR-HSE | 0.401 |
| SR-MMP | 0.469 | SR-p53 | 0.649 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.