Compound information
- Natural Products
- ZC2145207
- Molecular Formula
- C16H21Cl2N3O
- Molecular Weight
- 341.106167652 g/mol
- Structure
-
- IUPAC Name
- [4-(2,5-dichlorophenyl)piperazin-1-yl]-(1-piperidyl)methanone
- InChI
- InChI=1S/C16H21Cl2N3O/c17-13-4-5-14(18)15(12-13)19-8-10-21(11-9-19)16(22)20-6-2-1-3-7-20/h4-5,12H,1-3,6-11H2
- InChI Key
- XNEYYBVORNNYGC-UHFFFAOYSA-N
- SMILES
- O=C(N1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1
- Source
- ZINC000004949381
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 3.876 |
| LogS | -3.958 | LogD | 3.525 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.06 |
| HIA | 0.976 | F20 % | 0.992 |
| F30 % | 0.446 | Caco-2 | -4.446 |
| MDCK | -5.093 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.913 | PPB | 95.658 |
| VD | 1.155 | Fu | 1.722 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.811 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.49 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.819 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.696 |
| CYP2C9 substrate | 0.667 | CYP2D6 inhibitor | 0.176 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.915 |
| CYP3A4 inhibitor | 0.448 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.34 | CL | 2.826 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.985 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.787 |
| FDAMDD | 0.66 | Skin Sensitization | 0.178 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.074 |
| Eye Irritation | 0.144 | Respiratory Toxicity | 0.295 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.656 | IGC50 | 3.994 |
| LC50FM | -2.66 | LC50DM | -3.265 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.564 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.587 | NR-Aromatase | 0.315 |
| NR-ER | 0.352 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.171 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.408 |
| SR-MMP | 0.016 | SR-p53 | 0.228 |
Similar covalent drugs
No similar covalent drugs found for this compound.