Compound information
- Natural Products
- ZC1961532
- Molecular Formula
- C19H22FN3O3S
- Molecular Weight
- 391.136590784 g/mol
- Structure
-
- IUPAC Name
- 4-(benzenesulfonamidomethyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H22FN3O3S/c20-16-6-8-17(9-7-16)22-19(24)23-12-10-15(11-13-23)14-21-27(25,26)18-4-2-1-3-5-18/h1-9,15,21H,10-14H2,(H,22,24)
- InChI Key
- ISUAVHKEOFORIO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCC(CNS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000043962190
Warheads
- Urea carbonyl
-
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 | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 3.086 |
| LogS | -4.323 | LogD | 3.185 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.476 | Pgp substrate | 0.996 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -5.664 |
| MDCK | -5.392 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.079 | PPB | 84.135 |
| VD | 0.61 | Fu | 1.661 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.565 |
| CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.721 | CYP2C19 substrate | 0.756 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.528 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.26 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.581 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.113 | CL | 1.661 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.198 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.148 |
| FDAMDD | 0.712 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.115 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.273 | IGC50 | 3.259 |
| LC50FM | -2.469 | LC50DM | -0.184 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.241 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.143 | NR-Aromatase | 0.173 |
| NR-ER | 0.501 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.323 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.073 |
| SR-MMP | 0.363 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.