Compound information
- Natural Products
- ZC770888
- Molecular Formula
- C11H10N2O2
- Molecular Weight
- 202.07422756 g/mol
- Structure
-
- IUPAC Name
- N-(3-methyl-1,2-benzoxazol-6-yl)prop-2-enamide
- InChI
- InChI=1S/C11H10N2O2/c1-3-11(14)12-8-4-5-9-7(2)13-15-10(9)6-8/h3-6H,1H2,2H3,(H,12,14)
- InChI Key
- RBNYCOBULJNSOC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc2c(C)noc2c1
- Source
- ZINC000888098626
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 2.343 |
| LogS | -3.226 | LogD | 2.351 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.697 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.859 | Caco-2 | -4.597 |
| MDCK | -4.678 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 86.663 |
| VD | 0.602 | Fu | 1.241 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.829 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.263 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.051 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.755 | CYP2E1 substrate | 0.729 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.907 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.367 | CL | 8.519 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.32 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.044 |
| FDAMDD | 0.621 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.324 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.745 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.622 | IGC50 | 3.683 |
| LC50FM | 4.999 | LC50DM | 5.101 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.519 |
| NR-AhR | 0.916 | NR-Aromatase | 0.057 |
| NR-ER | 0.573 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.869 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.744 | SR-HSE | 0.52 |
| SR-MMP | 0.09 | SR-p53 | 0.807 |
Similar covalent drugs
No similar covalent drugs found for this compound.