Compound information
- Natural Products
- ZC832417
- Molecular Formula
- C14H17ClN2O
- Molecular Weight
- 264.102940844 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C14H17ClN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h2-6H,1,7-11H2
- InChI Key
- FATSQJZDSGNGHO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000791298615
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 2.229 |
| LogS | -2.599 | LogD | 2.875 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.875 | Pgp substrate | 0.049 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.699 | Caco-2 | -4.616 |
| MDCK | -4.722 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 90.46 |
| VD | 2.468 | Fu | 0.65 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.861 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.831 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.702 | CYP2D6 inhibitor | 0.781 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.756 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.94 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.143 | CL | 7.813 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.984 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.693 |
| FDAMDD | 0.434 | Skin Sensitization | 0.804 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.948 |
| Eye Irritation | 0.797 | Respiratory Toxicity | 0.31 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.706 | IGC50 | 3.072 |
| LC50FM | 3.738 | LC50DM | 2.317 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.511 |
| NR-AhR | 0.013 | NR-Aromatase | 0.016 |
| NR-ER | 0.274 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.38 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.552 | SR-HSE | 0.323 |
| SR-MMP | 0.012 | SR-p53 | 0.111 |
Similar covalent drugs
No similar covalent drugs found for this compound.