Compound information
- Natural Products
- ZC2556394
- Molecular Formula
- C19H22ClN3O2
- Molecular Weight
- 359.140054624 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-chlorophenoxy)phenyl]-4-ethyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22ClN3O2/c1-2-22-11-13-23(14-12-22)19(24)21-16-5-9-18(10-6-16)25-17-7-3-15(20)4-8-17/h3-10H,2,11-14H2,1H3,(H,21,24)
- InChI Key
- BPVWBPFHEOHYSE-UHFFFAOYSA-N
- SMILES
- CCN1CCN(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1
- Source
- ZINC000299790491
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.048 |
| LogS | -4.111 | LogD | 3.919 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.466 | Pgp substrate | 0.868 |
| HIA | 0.972 | F20 % | 0.963 |
| F30 % | 0.824 | Caco-2 | -4.952 |
| MDCK | -5.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.232 | PPB | 82.744 |
| VD | 1.648 | Fu | 1.366 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.275 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.397 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.916 | CYP2C9 inhibitor | 0.422 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.322 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 9.017 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.837 |
| Mutagenicity | 0.149 | Rat Oral Acute Toxicity | 0.611 |
| FDAMDD | 0.301 | Skin Sensitization | 0.723 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.953 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.21 | IGC50 | 4.199 |
| LC50FM | 3.137 | LC50DM | -2.172 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.756 | NR-Aromatase | 0.375 |
| NR-ER | 0.379 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.434 | SR-HSE | 0.148 |
| SR-MMP | 0.134 | SR-p53 | 0.421 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.