Compound information
- Natural Products
- ZC394489
- Molecular Formula
- C11H10N2O2
- Molecular Weight
- 202.07422756 g/mol
- Structure
-
- IUPAC Name
- N-(1,2-benzoxazol-3-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C11H10N2O2/c1-2-11(14)12-7-9-8-5-3-4-6-10(8)15-13-9/h2-6H,1,7H2,(H,12,14)
- InChI Key
- TWDUNQOSWQILAL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1noc2ccccc12
- Source
- ZINC000585141355
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 1.484 |
| LogS | -2.632 | LogD | 1.739 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.77 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.344 | Caco-2 | -4.415 |
| MDCK | -4.539 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.799 | PPB | 83.868 |
| VD | 0.709 | Fu | 1.045 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.96 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.722 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.372 | CYP2C19 substrate | 0.678 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.123 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.786 | CYP2E1 substrate | 0.236 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.879 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.727 | CL | 5.935 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.511 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.35 | Skin Sensitization | 0.952 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.774 | Respiratory Toxicity | 0.406 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.894 | IGC50 | 3.447 |
| LC50FM | 4.063 | LC50DM | 4.553 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.242 | NR-Aromatase | 0.05 |
| NR-ER | 0.235 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.701 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.585 | SR-HSE | 0.163 |
| SR-MMP | 0.01 | SR-p53 | 0.203 |
Similar covalent drugs
No similar covalent drugs found for this compound.