Compound information
- Natural Products
- ZC78822
- Molecular Formula
- C12H12N2O3
- Molecular Weight
- 232.084792244 g/mol
- Structure
-
- IUPAC Name
- N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H12N2O3/c1-3-11(15)13-7-8-4-5-10-9(6-8)14(2)12(16)17-10/h3-6H,1,7H2,2H3,(H,13,15)
- InChI Key
- VBFIEQULCNJUDM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2oc(=O)n(C)c2c1
- Source
- ZINC001356523435
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.24 Å2 | LogP | 0.684 |
| LogS | -3.301 | LogD | 1.003 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.949 |
| HIA | 0.962 | F20 % | 0.979 |
| F30 % | 0.322 | Caco-2 | -4.646 |
| MDCK | -4.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.665 | PPB | 69.979 |
| VD | 0.907 | Fu | 0.585 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.83 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.545 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.4 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.9 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.63 | CL | 6.067 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.649 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.325 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.074 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.323 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.968 | IGC50 | 3.526 |
| LC50FM | 3.208 | LC50DM | 3.914 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.294 |
| NR-AhR | 0.156 | NR-Aromatase | 0.029 |
| NR-ER | 0.193 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.526 | SR-ARE | 0.48 |
| SR-ATAD5 | 0.523 | SR-HSE | 0.097 |
| SR-MMP | 0.012 | SR-p53 | 0.263 |
Similar covalent drugs
No similar covalent drugs found for this compound.