Compound information
- Natural Products
- ZC1561978
- Molecular Formula
- C24H27N3O3
- Molecular Weight
- 405.205241724 g/mol
- Structure
-
- IUPAC Name
- N-[[4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C24H27N3O3/c1-3-18-5-9-20(10-6-18)23(29)26-13-15-27(16-14-26)24(30)21-11-7-19(8-12-21)17-25-22(28)4-2/h4-12H,2-3,13-17H2,1H3,(H,25,28)
- InChI Key
- CBIKYUPOANNZJC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N2CCN(C(=O)c3ccc(CC)cc3)CC2)cc1
- Source
- ZINC000919978161
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| 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 | 2.256 |
| LogS | -3.841 | LogD | 1.859 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.877 | Pgp substrate | 0.97 |
| HIA | 0.969 | F20 % | 0.16 |
| F30 % | 0.006 | Caco-2 | -4.752 |
| MDCK | -4.911 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 97.578 |
| VD | 0.989 | Fu | 1.709 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.416 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.544 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.286 |
| CYP2C9 substrate | 0.15 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.892 | CYP2E1 substrate | 0.196 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.388 | CL | 1.838 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.408 |
| Mutagenicity | 0.061 | Rat Oral Acute Toxicity | 0.391 |
| FDAMDD | 0.537 | Skin Sensitization | 0.634 |
| Carcinogenicity | 0.147 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.404 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.188 | IGC50 | 4.019 |
| LC50FM | -12.148 | LC50DM | -5.595 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.313 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.205 | NR-Aromatase | 0.018 |
| NR-ER | 0.641 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.424 | SR-ARE | 0.714 |
| SR-ATAD5 | 0.578 | SR-HSE | 0.172 |
| SR-MMP | 0.02 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.