Compound information
- Natural Products
- ZC1546281
- Molecular Formula
- C18H20FN3O4S
- Molecular Weight
- 393.11585534 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamate
- InChI
- InChI=1S/C18H20FN3O4S/c1-26-18(23)20-15-4-8-17(9-5-15)27(24,25)22-12-10-21(11-13-22)16-6-2-14(19)3-7-16/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- QXIPZHVWNQPHSX-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
- Source
- ZINC000001164652
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 2.76 |
| LogS | -4.318 | LogD | 3.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.583 | Pgp substrate | 0.844 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.969 | Caco-2 | -4.454 |
| MDCK | -4.929 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.195 | PPB | 93.761 |
| VD | 0.502 | Fu | 1.657 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.484 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.421 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.449 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.902 | CYP2C9 inhibitor | 0.801 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.226 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.702 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 7.077 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.695 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.458 |
| FDAMDD | 0.341 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.687 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.376 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.586 | IGC50 | 3.908 |
| LC50FM | -2.411 | LC50DM | -2.954 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.374 |
| NR-AhR | 0.584 | NR-Aromatase | 0.181 |
| NR-ER | 0.595 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.072 |
| SR-MMP | 0.282 | SR-p53 | 0.309 |
Similar covalent drugs
No similar covalent drugs found for this compound.