Compound information
- Natural Products
- ZC1724141
- Molecular Formula
- C17H23N3O
- Molecular Weight
- 285.184112356 g/mol
- Structure
-
- IUPAC Name
- N-(2,2-dimethylpropyl)-N-[(1-methylindazol-6-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C17H23N3O/c1-6-16(21)20(12-17(2,3)4)11-13-7-8-14-10-18-19(5)15(14)9-13/h6-10H,1,11-12H2,2-5H3
- InChI Key
- DYHZMBVZEOUALD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N(Cc1ccc2cnn(C)c2c1)CC(C)(C)C
- Source
- ZINC001875374186
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 38.13 Å2 | LogP | 3.197 |
| LogS | -3.69 | LogD | 3.507 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.948 | Caco-2 | -4.626 |
| MDCK | -4.624 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 92.854 |
| VD | 1.425 | Fu | 0.908 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.342 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.949 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.958 | CYP2D6 inhibitor | 0.12 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.676 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 6.637 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.31 |
| Mutagenicity | 0.135 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.575 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.686 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.254 | Respiratory Toxicity | 0.472 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.2 | IGC50 | 3.93 |
| LC50FM | 5.188 | LC50DM | 4.078 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.064 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.125 | NR-Aromatase | 0.375 |
| NR-ER | 0.274 | NR-ER-LBD | 0.439 |
| NR-PPAR-gamma | 0.844 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.432 | SR-HSE | 0.664 |
| SR-MMP | 0.021 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.