Compound information
- Natural Products
- ZC392060
- Molecular Formula
- C12H13N3O
- Molecular Weight
- 215.105862036 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylindazol-4-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H13N3O/c1-3-12(16)13-7-9-5-4-6-11-10(9)8-14-15(11)2/h3-6,8H,1,7H2,2H3,(H,13,16)
- InChI Key
- QDXCDWVULURWOQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1cccc2c1cnn2C
- Source
- ZINC002325899134
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 1.101 |
| LogS | -2.379 | LogD | 1.456 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.976 |
| HIA | 0.963 | F20 % | 0.942 |
| F30 % | 0.593 | Caco-2 | -4.657 |
| MDCK | -4.548 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 78.935 |
| VD | 1.036 | Fu | 0.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.377 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.222 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.292 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.446 | CL | 6.625 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.586 |
| Mutagenicity | 0.186 | Rat Oral Acute Toxicity | 0.106 |
| FDAMDD | 0.713 | Skin Sensitization | 0.853 |
| Carcinogenicity | 0.558 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.29 | Respiratory Toxicity | 0.643 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.409 | IGC50 | 2.946 |
| LC50FM | 3.293 | LC50DM | 2.778 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.089 | NR-AR-LBD | 0.35 |
| NR-AhR | 0.631 | NR-Aromatase | 0.032 |
| NR-ER | 0.227 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.539 | SR-ARE | 0.325 |
| SR-ATAD5 | 0.49 | SR-HSE | 0.218 |
| SR-MMP | 0.009 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.