Compound information
- Natural Products
- ZC1547881
- Molecular Formula
- C17H18ClN3O3S
- Molecular Weight
- 379.075740116 g/mol
- Structure
-
- IUPAC Name
- 4-(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18ClN3O3S/c18-15-8-4-5-9-16(15)19-17(22)20-10-12-21(13-11-20)25(23,24)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,22)
- InChI Key
- SEYMURLCTUPQHJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000006741688
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 2.889 |
| LogS | -4.176 | LogD | 3.161 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.394 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.831 | Caco-2 | -4.423 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.661 | PPB | 95.217 |
| VD | 0.352 | Fu | 1.482 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.14 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.532 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.707 | CYP2C9 inhibitor | 0.55 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.918 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.093 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.45 | CL | 3.65 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.393 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.492 |
| FDAMDD | 0.571 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.581 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.174 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.379 | IGC50 | 3.378 |
| LC50FM | 0.42 | LC50DM | -1.483 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.479 | NR-Aromatase | 0.251 |
| NR-ER | 0.339 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.089 |
| SR-MMP | 0.077 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.