Compound information
- Natural Products
- ZC1553860
- Molecular Formula
- C19H23N3O4S
- Molecular Weight
- 389.140927216 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]carbamate
- InChI
- InChI=1S/C19H23N3O4S/c1-2-26-19(23)20-16-8-10-18(11-9-16)27(24,25)22-14-12-21(13-15-22)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,20,23)
- InChI Key
- LLWHIXQFMOAXDM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000004747587
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 3.18 |
| LogS | -4.547 | LogD | 3.32 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.213 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.964 | Caco-2 | -4.449 |
| MDCK | -4.952 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.153 | PPB | 91.355 |
| VD | 0.518 | Fu | 1.681 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.283 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.621 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.892 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.218 |
| CYP2D6 substrate | 0.892 | CYP2E1 substrate | 0.85 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.449 | CL | 6.02 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.493 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.426 |
| FDAMDD | 0.31 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.491 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.373 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.485 | IGC50 | 3.98 |
| LC50FM | 2.424 | LC50DM | -2.153 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.182 | NR-AR-LBD | 0.371 |
| NR-AhR | 0.471 | NR-Aromatase | 0.087 |
| NR-ER | 0.57 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.085 |
| SR-MMP | 0.317 | SR-p53 | 0.131 |
Similar covalent drugs
No similar covalent drugs found for this compound.