Compound information
- Natural Products
- ZC186835
- Molecular Formula
- C11H9N3O
- Molecular Weight
- 199.074561908 g/mol
- Structure
-
- IUPAC Name
- N-quinoxalin-6-ylprop-2-enamide
- InChI
- InChI=1S/C11H9N3O/c1-2-11(15)14-8-3-4-9-10(7-8)13-6-5-12-9/h2-7H,1H2,(H,14,15)
- InChI Key
- XHEDPNMINUCUKG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc2nccnc2c1
- Source
- ZINC000037790002
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 | 54.88 Å2 | LogP | 1.502 |
| LogS | -2.509 | LogD | 1.34 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.018 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.746 | Caco-2 | -4.517 |
| MDCK | -4.691 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 53.664 |
| VD | 0.347 | Fu | 0.402 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.737 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.338 | CYP2C19 substrate | 0.654 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.159 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.605 | CYP2E1 substrate | 0.735 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.939 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.634 | CL | 5.0 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.567 |
| Mutagenicity | 0.25 | Rat Oral Acute Toxicity | 0.197 |
| FDAMDD | 0.715 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.942 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 2.962 |
| LC50FM | 4.051 | LC50DM | 4.778 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.603 |
| NR-AhR | 0.923 | NR-Aromatase | 0.105 |
| NR-ER | 0.628 | NR-ER-LBD | 0.45 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.918 |
| SR-ATAD5 | 0.776 | SR-HSE | 0.795 |
| SR-MMP | 0.31 | SR-p53 | 0.882 |
Similar covalent drugs
No similar covalent drugs found for this compound.