Compound information
- Natural Products
- ZC157521
- Molecular Formula
- C16H21N3O3
- Molecular Weight
- 303.158291532 g/mol
- Structure
-
- IUPAC Name
- N-[2-(dimethylamino)-2-oxo-ethyl]-N-methyl-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C16H21N3O3/c1-5-14(20)17-10-12-6-8-13(9-7-12)16(22)19(4)11-15(21)18(2)3/h5-9H,1,10-11H2,2-4H3,(H,17,20)
- InChI Key
- AEZDAMBZVYTNNX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N(C)CC(=O)N(C)C)cc1
- Source
- ZINC000123854885
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | -0.054 |
| LogS | -2.441 | LogD | 0.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.997 |
| HIA | 0.018 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.692 |
| MDCK | -4.77 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 81.659 |
| VD | 1.117 | Fu | 0.264 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.639 |
| CYP2A6 substrate | 0.462 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.207 | CYP2C19 substrate | 0.714 |
| CYP2C8 substrate | 0.771 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.873 | CYP2E1 substrate | 0.466 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.404 | CL | 5.78 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.169 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.173 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.237 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.449 | IGC50 | 1.997 |
| LC50FM | 3.12 | LC50DM | 2.87 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.009 | NR-Aromatase | 0.023 |
| NR-ER | 0.291 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.379 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.079 |
| SR-MMP | 0.008 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.