Compound information
- Natural Products
- ZC1395541
- Molecular Formula
- C21H23N3O2
- Molecular Weight
- 349.179026976 g/mol
- Structure
-
- IUPAC Name
- N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H23N3O2/c1-2-20(25)22-18-10-8-17(9-11-18)16-21(26)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h2-11H,1,12-16H2,(H,22,25)
- InChI Key
- ZLDAOLMAOSDORY-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC001262556699
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 2.664 |
| LogS | -3.847 | LogD | 2.639 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.915 | Pgp substrate | 0.759 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.784 | Caco-2 | -4.688 |
| MDCK | -4.971 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 91.948 |
| VD | 0.539 | Fu | 1.534 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.585 |
| CYP2C19 inhibitor | 0.628 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.406 |
| CYP2C9 substrate | 0.151 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.277 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.72 | CL | 8.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.376 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.055 | Rat Oral Acute Toxicity | 0.592 |
| FDAMDD | 0.449 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.332 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.324 | Respiratory Toxicity | 0.047 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.188 | IGC50 | 3.904 |
| LC50FM | -2.571 | LC50DM | -3.759 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.648 | NR-Aromatase | 0.024 |
| NR-ER | 0.636 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.557 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.722 | SR-HSE | 0.179 |
| SR-MMP | 0.132 | SR-p53 | 0.626 |
Similar covalent drugs
No similar covalent drugs found for this compound.