Compound information
- Natural Products
- ZC2247959
- Molecular Formula
- C19H20ClN3O3
- Molecular Weight
- 373.11931918 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(4-chlorophenyl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H20ClN3O3/c20-16-6-8-17(9-7-16)21-18(24)22-10-12-23(13-11-22)19(25)26-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,24)
- InChI Key
- QNVCPTWPBVUCTM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000016480276
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 3.699 |
| LogS | -4.694 | LogD | 3.739 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.556 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.393 | Caco-2 | -4.527 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 98.027 |
| VD | 0.712 | Fu | 1.815 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.225 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.567 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.935 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.871 | CYP2C9 inhibitor | 0.932 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.657 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.777 |
| CYP3A4 inhibitor | 0.354 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.794 | CL | 4.246 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.324 |
| FDAMDD | 0.529 | Skin Sensitization | 0.596 |
| Carcinogenicity | 0.904 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.095 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.451 | IGC50 | 3.636 |
| LC50FM | 1.567 | LC50DM | -4.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.449 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.742 | NR-Aromatase | 0.028 |
| NR-ER | 0.505 | NR-ER-LBD | 0.4 |
| NR-PPAR-gamma | 0.223 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.529 | SR-HSE | 0.23 |
| SR-MMP | 0.08 | SR-p53 | 0.301 |
Similar covalent drugs
No similar covalent drugs found for this compound.