Compound information
- Natural Products
- ZC403997
- Molecular Formula
- C12H13N3O
- Molecular Weight
- 215.105862036 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylindazol-3-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H13N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h3-7H,1,8H2,2H3,(H,13,16)
- InChI Key
- KLNGWAQIUXPPOF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1nn(C)c2ccccc12
- Source
- ZINC000863970444
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 | 1.121 |
| LogS | -2.28 | LogD | 1.734 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.949 |
| HIA | 0.961 | F20 % | 0.619 |
| F30 % | 0.3 | Caco-2 | -4.581 |
| MDCK | -4.661 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 78.686 |
| VD | 0.791 | Fu | 0.577 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.905 | CYP1A2 substrate | 0.761 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.157 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.321 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.3 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.953 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.516 | CL | 6.937 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.639 |
| Mutagenicity | 0.77 | Rat Oral Acute Toxicity | 0.111 |
| FDAMDD | 0.822 | Skin Sensitization | 0.26 |
| Carcinogenicity | 0.723 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.267 | Respiratory Toxicity | 0.703 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.477 | IGC50 | 3.222 |
| LC50FM | 3.618 | LC50DM | 2.764 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.38 | NR-Aromatase | 0.032 |
| NR-ER | 0.228 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.534 | SR-ARE | 0.367 |
| SR-ATAD5 | 0.478 | SR-HSE | 0.151 |
| SR-MMP | 0.009 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.