Compound information
- Natural Products
- ZC1253140
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C16H22N2O3S/c1-12-5-8-14(17-16(19)13-6-7-13)11-15(12)22(20,21)18-9-3-2-4-10-18/h5,8,11,13H,2-4,6-7,9-10H2,1H3,(H,17,19)
- InChI Key
- WARYURFUVUZJAS-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000008324014
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.992 |
| LogS | -4.501 | LogD | 2.962 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.582 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.932 | Caco-2 | -5.154 |
| MDCK | -4.952 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.293 | PPB | 97.247 |
| VD | 0.84 | Fu | 1.254 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.097 | CYP1A2 substrate | 0.464 |
| CYP2A6 substrate | 0.504 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.406 |
| CYP2C9 substrate | 0.843 | CYP2D6 inhibitor | 0.271 |
| CYP2D6 substrate | 0.587 | CYP2E1 substrate | 0.171 |
| CYP3A4 inhibitor | 0.237 | CYP3A4 substrate | 0.904 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.225 | CL | 7.325 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.752 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.204 |
| FDAMDD | 0.262 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.41 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.077 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.608 | IGC50 | 2.848 |
| LC50FM | 1.731 | LC50DM | 4.783 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.122 | NR-Aromatase | 0.943 |
| NR-ER | 0.462 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.49 | SR-ARE | 0.741 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.09 |
| SR-MMP | 0.408 | SR-p53 | 0.148 |
Similar covalent drugs
No similar covalent drugs found for this compound.