Compound information
- Natural Products
- ZC2033615
- Molecular Formula
- C22H25ClN4O3
- Molecular Weight
- 428.16151834 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]morpholine-4-carboxamide
- InChI
- InChI=1S/C22H25ClN4O3/c23-18-2-1-3-20(16-18)25-8-10-26(11-9-25)21(28)17-4-6-19(7-5-17)24-22(29)27-12-14-30-15-13-27/h1-7,16H,8-15H2,(H,24,29)
- InChI Key
- NFOWOEDTTLUOJS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCOCC1
- Source
- ZINC000040283573
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.12 Å2 | LogP | 2.479 |
| LogS | -4.302 | LogD | 2.899 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.973 | Pgp substrate | 0.951 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.396 | Caco-2 | -4.835 |
| MDCK | -5.265 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 96.358 |
| VD | 1.092 | Fu | 1.487 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.439 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.369 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.269 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.771 |
| CYP3A4 inhibitor | 0.147 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.61 | CL | 2.644 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.524 | Hepatotoxicity | 0.742 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.754 |
| FDAMDD | 0.544 | Skin Sensitization | 0.489 |
| Carcinogenicity | 0.87 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.039 | IGC50 | 3.283 |
| LC50FM | -14.302 | LC50DM | -12.104 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.632 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.762 | NR-Aromatase | 0.026 |
| NR-ER | 0.729 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.129 |
| SR-MMP | 0.12 | SR-p53 | 0.555 |
Similar covalent drugs
No similar covalent drugs found for this compound.