Compound information
- Natural Products
- ZC396490
- Molecular Formula
- C13H15N3O2
- Molecular Weight
- 245.11642672 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(2-oxoimidazolidin-1-yl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C13H15N3O2/c1-2-12(17)15-9-10-3-5-11(6-4-10)16-8-7-14-13(16)18/h2-6H,1,7-9H2,(H,14,18)(H,15,17)
- InChI Key
- GEDPETNVFGDMMS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(N2CCNC2=O)cc1
- Source
- ZINC001346098965
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 0.829 |
| LogS | -3.032 | LogD | 0.592 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.993 |
| HIA | 0.957 | F20 % | 0.952 |
| F30 % | 0.003 | Caco-2 | -4.791 |
| MDCK | -5.736 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.909 | PPB | 78.352 |
| VD | 1.116 | Fu | 0.534 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.125 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.443 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.159 | CYP2C19 substrate | 0.637 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.214 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.918 | CYP2E1 substrate | 0.645 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.721 | CL | 6.137 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.451 |
| Mutagenicity | 0.19 | Rat Oral Acute Toxicity | 0.099 |
| FDAMDD | 0.388 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.838 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.345 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.301 | IGC50 | 2.875 |
| LC50FM | 0.599 | LC50DM | -3.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.025 | NR-Aromatase | 0.026 |
| NR-ER | 0.369 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.563 | SR-ARE | 0.818 |
| SR-ATAD5 | 0.599 | SR-HSE | 0.134 |
| SR-MMP | 0.033 | SR-p53 | 0.394 |
Similar covalent drugs
No similar covalent drugs found for this compound.