Compound information
- Natural Products
- ZC1493565
- Molecular Formula
- C17H24N2O3S
- Molecular Weight
- 336.150763628 g/mol
- Structure
-
- IUPAC Name
- N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C17H24N2O3S/c1-13-6-9-15(18-17(20)14-7-8-14)12-16(13)23(21,22)19-10-4-2-3-5-11-19/h6,9,12,14H,2-5,7-8,10-11H2,1H3,(H,18,20)
- InChI Key
- KWRFUQVUWOFBGU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCCCCC1
- Source
- ZINC000006866644
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 3.44 |
| LogS | -4.786 | LogD | 3.32 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.575 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.929 | Caco-2 | -5.148 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.265 | PPB | 97.396 |
| VD | 1.084 | Fu | 1.508 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.092 | CYP1A2 substrate | 0.446 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.936 | CYP2C19 substrate | 0.831 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.544 |
| CYP2C9 substrate | 0.685 | CYP2D6 inhibitor | 0.274 |
| CYP2D6 substrate | 0.55 | CYP2E1 substrate | 0.183 |
| CYP3A4 inhibitor | 0.351 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.221 | CL | 6.45 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.725 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.269 |
| FDAMDD | 0.255 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.331 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.087 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.602 | IGC50 | 3.196 |
| LC50FM | 2.299 | LC50DM | 4.831 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.186 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.113 | NR-Aromatase | 0.964 |
| NR-ER | 0.481 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.553 | SR-ARE | 0.773 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.106 |
| SR-MMP | 0.617 | SR-p53 | 0.183 |
Similar covalent drugs
No similar covalent drugs found for this compound.