Compound information
- Natural Products
- ZC2808524
- Molecular Formula
- C26H27N3O6S
- Molecular Weight
- 509.162056584 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-[(2-phenoxyphenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C26H27N3O6S/c1-2-34-26(31)28-16-18-29(19-17-28)36(32,33)22-14-12-20(13-15-22)25(30)27-23-10-6-7-11-24(23)35-21-8-4-3-5-9-21/h3-15H,2,16-19H2,1H3,(H,27,30)
- InChI Key
- XNMMZTRLCNEXIR-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)CC1
- Source
- ZINC000011853070
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 105.25 Å2 | LogP | 3.745 |
| LogS | -5.915 | LogD | 3.827 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.04 |
| HIA | 0.97 | F20 % | 0.988 |
| F30 % | 0.793 | Caco-2 | -4.492 |
| MDCK | -4.883 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 87.232 |
| VD | 0.888 | Fu | 2.169 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.205 | CYP1A2 substrate | 0.556 |
| CYP2A6 substrate | 0.377 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.723 | CYP2C19 substrate | 0.693 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.995 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.599 | CYP2E1 substrate | 0.586 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 1.476 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.546 | Hepatotoxicity | 0.479 |
| Mutagenicity | 0.072 | Rat Oral Acute Toxicity | 0.316 |
| FDAMDD | 0.324 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.376 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.663 | IGC50 | 4.597 |
| LC50FM | 1.005 | LC50DM | -3.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.421 |
| NR-AhR | 0.716 | NR-Aromatase | 0.211 |
| NR-ER | 0.637 | NR-ER-LBD | 0.502 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.405 | SR-HSE | 0.202 |
| SR-MMP | 0.457 | SR-p53 | 0.173 |
Similar covalent drugs
No similar covalent drugs found for this compound.