Compound information
- Natural Products
- ZC1217980
- Molecular Formula
- C24H27N3O3
- Molecular Weight
- 405.205241724 g/mol
- Structure
-
- IUPAC Name
- N-[[4-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C24H27N3O3/c1-2-22(28)25-18-20-8-11-21(12-9-20)24(30)27-16-14-26(15-17-27)23(29)13-10-19-6-4-3-5-7-19/h2-9,11-12H,1,10,13-18H2,(H,25,28)
- InChI Key
- WAAGEOZSHUYDTO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1
- Source
- ZINC002325883353
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 1.711 |
| LogS | -3.678 | LogD | 1.584 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.997 |
| HIA | 0.966 | F20 % | 0.612 |
| F30 % | 0.002 | Caco-2 | -5.002 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 93.339 |
| VD | 1.108 | Fu | 1.494 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.474 |
| CYP2A6 substrate | 0.266 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.592 | CYP2C19 substrate | 0.39 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.491 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.708 | CYP2E1 substrate | 0.233 |
| CYP3A4 inhibitor | 0.444 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.623 | CL | 1.724 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.209 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.732 |
| FDAMDD | 0.737 | Skin Sensitization | 0.839 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.399 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.3 | IGC50 | 3.58 |
| LC50FM | -11.107 | LC50DM | -5.117 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.218 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.072 | NR-Aromatase | 0.017 |
| NR-ER | 0.455 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.274 | SR-ARE | 0.7 |
| SR-ATAD5 | 0.533 | SR-HSE | 0.18 |
| SR-MMP | 0.011 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.