Compound information
- Natural Products
- ZC1053845
- Molecular Formula
- C18H20FN3O4S
- Molecular Weight
- 393.11585534 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O4S/c1-26-16-6-8-17(9-7-16)27(24,25)22-12-10-21(11-13-22)18(23)20-15-4-2-14(19)3-5-15/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- KLIAQOLIIUAYBL-UHFFFAOYSA-N
- SMILES
- COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1
- Source
- ZINC000006729038
Warheads
- Urea carbonyl
-
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 2.53 |
| LogS | -4.202 | LogD | 2.949 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.883 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.974 | Caco-2 | -4.511 |
| MDCK | -5.116 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.118 | PPB | 90.92 |
| VD | 0.51 | Fu | 1.728 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.091 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.488 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.413 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.875 | CYP2C9 inhibitor | 0.692 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.101 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.495 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.175 | CL | 7.793 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.829 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.271 |
| FDAMDD | 0.387 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.907 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.138 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.373 | IGC50 | 3.435 |
| LC50FM | -6.54 | LC50DM | -3.583 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.471 | NR-Aromatase | 0.401 |
| NR-ER | 0.409 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.196 | SR-ARE | 0.83 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.054 |
| SR-MMP | 0.151 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.