Compound information
- Natural Products
- ZC402396
- Molecular Formula
- C12H10N2O3
- Molecular Weight
- 230.06914218 g/mol
- Structure
-
- IUPAC Name
- N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)prop-2-enamide
- InChI
- InChI=1S/C12H10N2O3/c1-3-11(15)13-8-4-5-9-10(6-8)7(2)14-17-12(9)16/h3-6H,1H2,2H3,(H,13,15)
- InChI Key
- WGEDAVNYKRHZHI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc2c(=O)onc(C)c2c1
- Source
- ZINC001776000041
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.2 Å2 | LogP | 1.636 |
| LogS | -3.261 | LogD | 1.521 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.505 |
| HIA | 0.959 | F20 % | 0.973 |
| F30 % | 0.817 | Caco-2 | -4.64 |
| MDCK | -4.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.706 | PPB | 70.726 |
| VD | 0.585 | Fu | 1.315 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.125 | CYP2C19 substrate | 0.697 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.502 | CYP2E1 substrate | 0.717 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.879 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.366 | CL | 3.402 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.59 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.294 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.725 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.702 | IGC50 | 3.518 |
| LC50FM | 4.909 | LC50DM | 4.496 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.552 |
| NR-AhR | 0.651 | NR-Aromatase | 0.038 |
| NR-ER | 0.519 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.772 | SR-HSE | 0.309 |
| SR-MMP | 0.104 | SR-p53 | 0.844 |
Similar covalent drugs
No similar covalent drugs found for this compound.