Compound information
- Natural Products
- ZC1108793
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- N-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C16H22N2O3S/c1-12-8-10-18(11-9-12)22(20,21)15-6-4-14(5-7-15)17-16(19)13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H,17,19)
- InChI Key
- ZGEHAWINSWBHBM-UHFFFAOYSA-N
- SMILES
- CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)CC1
- Source
- ZINC000000310075
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 | 2.742 |
| LogS | -4.504 | LogD | 3.024 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.163 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.953 | Caco-2 | -4.905 |
| MDCK | -5.225 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 97.471 |
| VD | 0.827 | Fu | 1.236 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.406 |
| CYP2A6 substrate | 0.436 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.216 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.159 |
| CYP2D6 substrate | 0.641 | CYP2E1 substrate | 0.189 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.134 | CL | 7.172 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.505 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.311 |
| FDAMDD | 0.12 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.413 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.077 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.559 | IGC50 | 2.945 |
| LC50FM | -1.495 | LC50DM | 4.546 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.053 | NR-Aromatase | 0.912 |
| NR-ER | 0.387 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.346 | SR-ARE | 0.263 |
| SR-ATAD5 | 0.378 | SR-HSE | 0.083 |
| SR-MMP | 0.478 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.