Compound information
- Natural Products
- ZC397199
- Molecular Formula
- C10H9N3O2
- Molecular Weight
- 203.069476528 g/mol
- Structure
-
- IUPAC Name
- N-(3-methylisoxazolo[5,4-b]pyridin-5-yl)prop-2-enamide
- InChI
- InChI=1S/C10H9N3O2/c1-3-9(14)12-7-4-8-6(2)13-15-10(8)11-5-7/h3-5H,1H2,2H3,(H,12,14)
- InChI Key
- NPJOFBZOWIDWSW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnc2onc(C)c2c1
- Source
- ZINC000863970595
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 68.02 Å2 | LogP | 1.618 |
| LogS | -2.744 | LogD | 1.739 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.153 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.8 | Caco-2 | -4.474 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 69.601 |
| VD | 0.68 | Fu | 0.739 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.059 | CYP2C19 substrate | 0.603 |
| CYP2C8 substrate | 0.493 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.546 | CYP2E1 substrate | 0.346 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.857 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.484 | CL | 9.768 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.12 | Hepatotoxicity | 0.782 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.682 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.131 | Respiratory Toxicity | 0.91 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.091 | IGC50 | 2.978 |
| LC50FM | 2.612 | LC50DM | 4.258 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.547 |
| NR-AhR | 0.813 | NR-Aromatase | 0.044 |
| NR-ER | 0.505 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.844 | SR-ARE | 0.931 |
| SR-ATAD5 | 0.742 | SR-HSE | 0.288 |
| SR-MMP | 0.033 | SR-p53 | 0.668 |
Similar covalent drugs
No similar covalent drugs found for this compound.