Compound information
- Natural Products
- ZC1106660
- Molecular Formula
- C15H20N2O3S
- Molecular Weight
- 308.1194635 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1-piperidylsulfonyl)phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C15H20N2O3S/c18-15(12-4-5-12)16-13-6-8-14(9-7-13)21(19,20)17-10-2-1-3-11-17/h6-9,12H,1-5,10-11H2,(H,16,18)
- InChI Key
- MWFAQNDHELOASW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1
- Source
- ZINC000000358506
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 2.373 |
| LogS | -4.176 | LogD | 2.377 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.13 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.938 | Caco-2 | -4.88 |
| MDCK | -5.146 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.163 | PPB | 95.812 |
| VD | 0.749 | Fu | 0.944 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.422 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.606 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.253 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.142 |
| CYP2D6 substrate | 0.658 | CYP2E1 substrate | 0.273 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.89 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.149 | CL | 7.069 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.738 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.136 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.18 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.087 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.528 | IGC50 | 2.962 |
| LC50FM | -0.227 | LC50DM | 4.192 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.173 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.089 | NR-Aromatase | 0.928 |
| NR-ER | 0.467 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.452 | SR-ARE | 0.726 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.089 |
| SR-MMP | 0.349 | SR-p53 | 0.1 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.