Compound information
- Natural Products
- ZC969874
- Molecular Formula
- C16H24N2O4S
- Molecular Weight
- 340.145678248 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-isopropylphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H24N2O4S/c1-4-22-16(19)17-9-11-18(12-10-17)23(20,21)15-7-5-14(6-8-15)13(2)3/h5-8,13H,4,9-12H2,1-3H3
- InChI Key
- MVPXFQIKVBATPI-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
- Source
- ZINC000000802681
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 3.049 |
| LogS | -3.93 | LogD | 3.138 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.918 |
| HIA | 0.977 | F20 % | 0.985 |
| F30 % | 0.911 | Caco-2 | -4.397 |
| MDCK | -4.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.371 | PPB | 90.765 |
| VD | 0.963 | Fu | 0.856 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.167 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.888 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.422 | CYP2E1 substrate | 0.345 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.354 | CL | 6.038 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.606 | Hepatotoxicity | 0.541 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.259 |
| FDAMDD | 0.072 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.929 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.215 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.653 | IGC50 | 3.271 |
| LC50FM | 3.114 | LC50DM | 2.032 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.078 | NR-Aromatase | 0.267 |
| NR-ER | 0.252 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.639 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.079 |
| SR-MMP | 0.016 | SR-p53 | 0.025 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.