Compound information
- Natural Products
- ZC781690
- Molecular Formula
- C14H19ClN2O
- Molecular Weight
- 266.118590908 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone
- InChI
- InChI=1S/C14H19ClN2O/c1-11-3-4-12(2)13(9-11)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
- InChI Key
- PLBPWCXEWJXNLF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)c(N2CCN(C(=O)CCl)CC2)c1
- Source
- ZINC000008410807
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 2.643 |
| LogS | -3.13 | LogD | 2.46 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.487 | Pgp substrate | 0.161 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.633 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.657 | PPB | 92.326 |
| VD | 0.54 | Fu | 0.444 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.471 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.691 | CYP2B6 substrate | 0.753 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.158 |
| CYP2C9 substrate | 0.808 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.823 | CYP2E1 substrate | 0.766 |
| CYP3A4 inhibitor | 0.367 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.564 | CL | 4.474 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.178 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.511 | Rat Oral Acute Toxicity | 0.782 |
| FDAMDD | 0.252 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.868 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.64 | Respiratory Toxicity | 0.863 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.68 | IGC50 | 3.339 |
| LC50FM | 2.916 | LC50DM | 2.953 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.331 | NR-AR-LBD | 0.652 |
| NR-AhR | 0.559 | NR-Aromatase | 0.027 |
| NR-ER | 0.313 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.384 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.823 | SR-HSE | 0.631 |
| SR-MMP | 0.006 | SR-p53 | 0.757 |
Similar covalent drugs
No similar covalent drugs found for this compound.