Compound information
- Natural Products
- ZC2710878
- Molecular Formula
- C19H19Cl2N3O3
- Molecular Weight
- 407.080346828 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H19Cl2N3O3/c20-16-7-6-15(12-17(16)21)22-18(25)23-8-10-24(11-9-23)19(26)27-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,25)
- InChI Key
- DNFOEKSEXIIISD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000016480273
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 4.315 |
| LogS | -5.262 | LogD | 3.864 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.222 |
| HIA | 0.971 | F20 % | 0.994 |
| F30 % | 0.656 | Caco-2 | -4.616 |
| MDCK | -4.711 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 99.418 |
| VD | 1.27 | Fu | 2.173 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.682 | CYP1A2 substrate | 0.739 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.942 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.971 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.776 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.819 |
| CYP3A4 inhibitor | 0.756 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.743 | CL | 3.135 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.978 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.237 |
| FDAMDD | 0.718 | Skin Sensitization | 0.814 |
| Carcinogenicity | 0.903 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.119 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.754 | IGC50 | 3.787 |
| LC50FM | 1.774 | LC50DM | -0.678 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.549 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.777 | NR-Aromatase | 0.033 |
| NR-ER | 0.506 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.232 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.596 | SR-HSE | 0.322 |
| SR-MMP | 0.283 | SR-p53 | 0.577 |
Similar covalent drugs
No similar covalent drugs found for this compound.