Compound information
- Natural Products
- ZC1564038
- Molecular Formula
- C20H25N3O4S
- Molecular Weight
- 403.15657728 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]carbamate
- InChI
- InChI=1S/C20H25N3O4S/c1-2-27-20(24)21-18-8-10-19(11-9-18)28(25,26)23-14-12-22(13-15-23)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,21,24)
- InChI Key
- JZUGPXMUTSKJRW-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1
- Source
- ZINC000020513141
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 2.954 |
| LogS | -3.763 | LogD | 3.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.165 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.904 | Caco-2 | -4.654 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.387 | PPB | 93.256 |
| VD | 0.867 | Fu | 1.103 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.068 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.819 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.828 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.989 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.577 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.324 | CL | 11.241 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.912 | Hepatotoxicity | 0.592 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.359 |
| FDAMDD | 0.226 | Skin Sensitization | 0.148 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.518 | IGC50 | 3.683 |
| LC50FM | 3.167 | LC50DM | -0.922 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.422 |
| NR-AhR | 0.196 | NR-Aromatase | 0.091 |
| NR-ER | 0.243 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.109 |
| SR-MMP | 0.121 | SR-p53 | 0.068 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.