Compound information
- Natural Products
- ZC1969561
- Molecular Formula
- C20H24N2O4S
- Molecular Weight
- 388.145678248 g/mol
- Structure
-
- IUPAC Name
- phenyl 4-(4-propylphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C20H24N2O4S/c1-2-6-17-9-11-19(12-10-17)27(24,25)22-15-13-21(14-16-22)20(23)26-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-16H2,1H3
- InChI Key
- TWZDZNPXJUQRHN-UHFFFAOYSA-N
- SMILES
- CCCc1ccc(S(=O)(=O)N2CCN(C(=O)Oc3ccccc3)CC2)cc1
- Source
- ZINC000048312320
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 3.912 |
| LogS | -5.106 | LogD | 4.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.756 | Pgp substrate | 0.042 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.335 |
| MDCK | -4.843 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.265 | PPB | 96.005 |
| VD | 0.578 | Fu | 1.547 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.087 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.933 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.899 |
| CYP3A4 inhibitor | 0.333 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.547 | CL | 4.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.683 | Hepatotoxicity | 0.748 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.424 |
| FDAMDD | 0.794 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.619 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.263 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.374 | IGC50 | 4.342 |
| LC50FM | 2.998 | LC50DM | 0.735 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.366 |
| NR-AhR | 0.097 | NR-Aromatase | 0.232 |
| NR-ER | 0.399 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.209 | SR-ARE | 0.762 |
| SR-ATAD5 | 0.289 | SR-HSE | 0.147 |
| SR-MMP | 0.244 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.