Compound information
- Natural Products
- ZC463332
- Molecular Formula
- C14H18N2O3S
- Molecular Weight
- 294.103813436 g/mol
- Structure
-
- IUPAC Name
- N-(4-pyrrolidin-1-ylsulfonylphenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C14H18N2O3S/c17-14(11-3-4-11)15-12-5-7-13(8-6-12)20(18,19)16-9-1-2-10-16/h5-8,11H,1-4,9-10H2,(H,15,17)
- InChI Key
- YDMXHEZEWZALFD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1
- Source
- ZINC000000309738
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 1.821 |
| LogS | -3.789 | LogD | 2.066 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.143 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.933 | Caco-2 | -4.881 |
| MDCK | -5.198 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.15 | PPB | 95.661 |
| VD | 0.615 | Fu | 0.743 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.426 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.471 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.12 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.121 |
| CYP2D6 substrate | 0.665 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.905 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.15 | CL | 7.531 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.74 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.177 |
| FDAMDD | 0.122 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.232 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.551 | IGC50 | 2.829 |
| LC50FM | -1.015 | LC50DM | 4.027 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.092 | NR-Aromatase | 0.863 |
| NR-ER | 0.417 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.345 | SR-ARE | 0.637 |
| SR-ATAD5 | 0.379 | SR-HSE | 0.078 |
| SR-MMP | 0.132 | SR-p53 | 0.069 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.