Compound information
- Natural Products
- ZC402429
- Molecular Formula
- C12H13N3O
- Molecular Weight
- 215.105862036 g/mol
- Structure
-
- IUPAC Name
- N-[(2-methylindazol-6-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H13N3O/c1-3-12(16)13-7-9-4-5-10-8-15(2)14-11(10)6-9/h3-6,8H,1,7H2,2H3,(H,13,16)
- InChI Key
- WBFOKMWPVSWJQC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2cn(C)nc2c1
- Source
- ZINC000888098893
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 | 1.143 |
| LogS | -2.798 | LogD | 1.541 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.23 |
| HIA | 0.962 | F20 % | 0.926 |
| F30 % | 0.129 | Caco-2 | -4.645 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 85.196 |
| VD | 1.066 | Fu | 0.301 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.846 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.339 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.806 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.928 | CYP2E1 substrate | 0.836 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.947 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.54 | CL | 9.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.576 |
| Mutagenicity | 0.123 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.742 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.922 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.47 | Respiratory Toxicity | 0.157 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.294 | IGC50 | 3.015 |
| LC50FM | 3.001 | LC50DM | 0.594 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.081 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.02 | NR-Aromatase | 0.029 |
| NR-ER | 0.219 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.562 | SR-ARE | 0.378 |
| SR-ATAD5 | 0.512 | SR-HSE | 0.119 |
| SR-MMP | 0.009 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.