Compound information
- Natural Products
- ZC2143009
- Molecular Formula
- C19H22ClN3O
- Molecular Weight
- 343.145140004 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-chlorophenyl)methyl]-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22ClN3O/c1-15-4-2-7-18(12-15)21-19(24)23-10-8-22(9-11-23)14-16-5-3-6-17(20)13-16/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
- InChI Key
- UIOIAHKMTCVRQC-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1
- Source
- ZINC000020408275
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.961 |
| LogS | -4.062 | LogD | 4.363 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.808 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.978 | Caco-2 | -4.721 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.703 | PPB | 98.938 |
| VD | 1.244 | Fu | 1.175 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.497 |
| CYP2C19 inhibitor | 0.985 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.888 | CYP2C9 inhibitor | 0.507 |
| CYP2C9 substrate | 0.051 | CYP2D6 inhibitor | 0.955 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.711 |
| CYP3A4 inhibitor | 0.537 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.436 | CL | 9.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.741 |
| FDAMDD | 0.548 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.564 | IGC50 | 3.742 |
| LC50FM | 4.217 | LC50DM | -0.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.566 | NR-Aromatase | 0.024 |
| NR-ER | 0.345 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.336 | SR-HSE | 0.115 |
| SR-MMP | 0.041 | SR-p53 | 0.052 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.