Compound information
- Natural Products
- ZC1712430
- Molecular Formula
- C20H23N3O
- Molecular Weight
- 321.184112356 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-benzylpiperazin-1-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C20H23N3O/c1-2-20(24)21-18-8-10-19(11-9-18)23-14-12-22(13-15-23)16-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,21,24)
- InChI Key
- QXCVMNACZYTOSM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
- Source
- ZINC001772718330
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.47 |
| LogS | -3.89 | LogD | 3.372 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.312 | Pgp substrate | 0.94 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.787 | Caco-2 | -4.782 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.595 | PPB | 94.023 |
| VD | 1.525 | Fu | 1.298 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.104 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.709 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.648 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.425 |
| CYP2C9 substrate | 0.185 | CYP2D6 inhibitor | 0.621 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.58 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.471 | CL | 11.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.666 | Hepatotoxicity | 0.644 |
| Mutagenicity | 0.169 | Rat Oral Acute Toxicity | 0.846 |
| FDAMDD | 0.373 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.052 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.698 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.457 | IGC50 | 4.286 |
| LC50FM | 4.475 | LC50DM | -2.73 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.717 | NR-Aromatase | 0.022 |
| NR-ER | 0.478 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.464 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.268 |
| SR-MMP | 0.196 | SR-p53 | 0.577 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.