Compound information
- Natural Products
- ZC2444046
- Molecular Formula
- C18H20ClN3O
- Molecular Weight
- 329.12948994 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20ClN3O/c1-14-5-4-6-15(13-14)20-18(23)22-11-9-21(10-12-22)17-8-3-2-7-16(17)19/h2-8,13H,9-12H2,1H3,(H,20,23)
- InChI Key
- PFBSVIPVBBRRGC-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)c1
- Source
- ZINC000006391297
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.176 |
| LogS | -5.051 | LogD | 4.189 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.962 | Pgp substrate | 0.537 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.973 | Caco-2 | -4.775 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 98.873 |
| VD | 1.029 | Fu | 1.883 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.224 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.711 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.756 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.388 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.534 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.681 | CL | 5.129 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.983 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.315 |
| FDAMDD | 0.537 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.652 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.394 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.345 | IGC50 | 3.951 |
| LC50FM | 2.977 | LC50DM | -2.058 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.773 | NR-Aromatase | 0.066 |
| NR-ER | 0.568 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.559 | SR-HSE | 0.144 |
| SR-MMP | 0.296 | SR-p53 | 0.309 |
Similar covalent drugs
No similar covalent drugs found for this compound.