Compound information
- Natural Products
- ZC423295
- Molecular Formula
- C15H21N3O3S
- Molecular Weight
- 323.130362532 g/mol
- Structure
-
- IUPAC Name
- 4-(benzenesulfonamido)-N-cyclopropyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C15H21N3O3S/c19-15(16-12-6-7-12)18-10-8-13(9-11-18)17-22(20,21)14-4-2-1-3-5-14/h1-5,12-13,17H,6-11H2,(H,16,19)
- InChI Key
- MWKSSLFYUADWFL-UHFFFAOYSA-N
- SMILES
- O=C(NC1CC1)N1CCC(NS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000010036052
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 1.006 |
| LogS | -2.654 | LogD | 1.123 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.999 |
| HIA | 0.476 | F20 % | 0.991 |
| F30 % | 0.144 | Caco-2 | -5.562 |
| MDCK | -5.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 72.836 |
| VD | 0.706 | Fu | 0.446 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.363 |
| CYP2A6 substrate | 0.381 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.698 | CYP2C19 substrate | 0.652 |
| CYP2C8 substrate | 0.537 | CYP2C9 inhibitor | 0.234 |
| CYP2C9 substrate | 0.533 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.741 | CYP2E1 substrate | 0.199 |
| CYP3A4 inhibitor | 0.39 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.088 | CL | 1.265 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.94 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.142 |
| FDAMDD | 0.673 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.174 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.138 | IGC50 | 1.997 |
| LC50FM | -2.83 | LC50DM | -1.542 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.007 | NR-Aromatase | 0.028 |
| NR-ER | 0.27 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.079 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.076 |
| SR-MMP | 0.025 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.