Compound information
- Natural Products
- ZC1146959
- Molecular Formula
- C14H18Cl2N2O
- Molecular Weight
- 300.079618556 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-1-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]propan-1-one
- InChI
- InChI=1S/C14H18Cl2N2O/c1-10-3-4-12(16)9-13(10)17-5-7-18(8-6-17)14(19)11(2)15/h3-4,9,11H,5-8H2,1-2H3/t11-/m0/s1
- InChI Key
- HCIKOOJXUXHGQG-NSHDSACASA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Cl)CC1
- Source
- ZINC000013609394
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 3.627 |
| LogS | -4.111 | LogD | 3.332 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.702 | Pgp substrate | 0.017 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.978 | Caco-2 | -4.7 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.919 | PPB | 91.47 |
| VD | 0.859 | Fu | 1.184 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.87 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.756 |
| CYP2C19 inhibitor | 0.593 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.84 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.493 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.279 | CL | 5.46 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.526 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.504 |
| FDAMDD | 0.473 | Skin Sensitization | 0.842 |
| Carcinogenicity | 0.933 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.454 | Respiratory Toxicity | 0.5 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.056 | IGC50 | 3.66 |
| LC50FM | 3.304 | LC50DM | 2.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.466 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.451 | NR-Aromatase | 0.081 |
| NR-ER | 0.299 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.644 |
| SR-ATAD5 | 0.357 | SR-HSE | 0.077 |
| SR-MMP | 0.006 | SR-p53 | 0.061 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.