Compound information
- Natural Products
- ZC1371444
- Molecular Formula
- C15H19Cl2N3O2
- Molecular Weight
- 343.085432208 g/mol
- Structure
-
- IUPAC Name
- [4-(2,5-dichlorophenyl)piperazin-1-yl]-morpholino-methanone
- InChI
- InChI=1S/C15H19Cl2N3O2/c16-12-1-2-13(17)14(11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2
- InChI Key
- GKTLHABDBOMYJV-UHFFFAOYSA-N
- SMILES
- O=C(N1CCOCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1
- Source
- ZINC000000106598
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.02 Å2 | LogP | 2.619 |
| LogS | -3.223 | LogD | 2.888 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.07 |
| HIA | 0.974 | F20 % | 0.991 |
| F30 % | 0.214 | Caco-2 | -4.446 |
| MDCK | -5.026 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.54 | PPB | 94.295 |
| VD | 0.972 | Fu | 1.405 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.229 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.717 |
| CYP2C9 substrate | 0.11 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.929 | CYP2E1 substrate | 0.82 |
| CYP3A4 inhibitor | 0.112 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.255 | CL | 3.929 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.936 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.938 |
| FDAMDD | 0.492 | Skin Sensitization | 0.06 |
| Carcinogenicity | 0.971 | Eye Corrosion | 0.042 |
| Eye Irritation | 0.094 | Respiratory Toxicity | 0.047 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.589 | IGC50 | 3.147 |
| LC50FM | -5.607 | LC50DM | -5.169 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.592 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.583 | NR-Aromatase | 0.057 |
| NR-ER | 0.351 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.147 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.33 | SR-HSE | 0.268 |
| SR-MMP | 0.011 | SR-p53 | 0.167 |
Similar covalent drugs
No similar covalent drugs found for this compound.