Compound information
- Natural Products
- ZC145033
- Molecular Formula
- C17H21N3O3
- Molecular Weight
- 315.158291532 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C17H21N3O3/c1-3-16(22)18-12-14-4-6-15(7-5-14)17(23)20-10-8-19(9-11-20)13(2)21/h3-7H,1,8-12H2,2H3,(H,18,22)
- InChI Key
- IYJZCYIVALZKNK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1
- Source
- ZINC000057180252
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 0.161 |
| LogS | -2.444 | LogD | 0.57 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.205 | Pgp substrate | 0.636 |
| HIA | 0.952 | F20 % | 0.31 |
| F30 % | 0.003 | Caco-2 | -4.769 |
| MDCK | -4.86 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.052 | PPB | 82.843 |
| VD | 0.891 | Fu | 0.542 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.574 |
| CYP2A6 substrate | 0.391 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.131 | CYP2C19 substrate | 0.545 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.652 | CYP2E1 substrate | 0.313 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.509 | CL | 2.247 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.461 |
| Mutagenicity | 0.202 | Rat Oral Acute Toxicity | 0.392 |
| FDAMDD | 0.401 | Skin Sensitization | 0.729 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.626 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.134 | IGC50 | 2.275 |
| LC50FM | -9.484 | LC50DM | -3.378 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.322 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.021 | NR-Aromatase | 0.018 |
| NR-ER | 0.317 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.275 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.123 |
| SR-MMP | 0.007 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.