Compound information
- Natural Products
- ZC1095109
- Molecular Formula
- C16H22ClN3O2
- Molecular Weight
- 323.140054624 g/mol
- Structure
-
- IUPAC Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-morpholino-methanone
- InChI
- InChI=1S/C16H22ClN3O2/c1-13-2-3-14(17)12-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3
- InChI Key
- NPVGWKHPJDCUOG-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCOCC2)CC1
- Source
- ZINC000002380878
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 | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.02 Å2 | LogP | 2.501 |
| LogS | -3.177 | LogD | 2.749 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.248 |
| HIA | 0.975 | F20 % | 0.992 |
| F30 % | 0.228 | Caco-2 | -4.441 |
| MDCK | -5.012 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.525 | PPB | 89.119 |
| VD | 0.902 | Fu | 1.069 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.591 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 0.063 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.841 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.322 | CL | 3.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.637 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.952 |
| FDAMDD | 0.384 | Skin Sensitization | 0.185 |
| Carcinogenicity | 0.992 | Eye Corrosion | 0.157 |
| Eye Irritation | 0.159 | Respiratory Toxicity | 0.049 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.601 | IGC50 | 2.442 |
| LC50FM | -4.236 | LC50DM | -5.718 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.571 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.486 | NR-Aromatase | 0.045 |
| NR-ER | 0.335 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.141 | SR-ARE | 0.821 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.178 |
| SR-MMP | 0.009 | SR-p53 | 0.07 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.