Compound information
- Natural Products
- ZC1129707
- Molecular Formula
- C18H24N2O5S
- Molecular Weight
- 380.140592868 g/mol
- Structure
-
- IUPAC Name
- 1-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]carbamoyl]cyclopropanecarboxylic acid
- InChI
- InChI=1S/C18H24N2O5S/c1-13-6-7-14(19-16(21)18(8-9-18)17(22)23)12-15(13)26(24,25)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,19,21)(H,22,23)
- InChI Key
- CBAGPKBYHZEWIW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)C2(C(=O)O)CC2)cc1S(=O)(=O)N1CCCCCC1
- Source
- ZINC000262160683
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 103.78 Å2 | LogP | 2.453 |
| LogS | -3.972 | LogD | 1.607 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.323 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.945 | Caco-2 | -5.372 |
| MDCK | -5.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.137 | PPB | 95.054 |
| VD | 0.561 | Fu | 0.726 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.409 |
| CYP2A6 substrate | 0.418 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.055 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.167 |
| CYP2C9 substrate | 0.104 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.34 | CYP2E1 substrate | 0.446 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.364 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.368 | CL | 0.428 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.215 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.193 |
| FDAMDD | 0.266 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.15 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.061 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.341 | IGC50 | 2.301 |
| LC50FM | 0.642 | LC50DM | 3.56 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.08 | NR-Aromatase | 0.17 |
| NR-ER | 0.338 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.775 | SR-ARE | 0.303 |
| SR-ATAD5 | 0.362 | SR-HSE | 0.034 |
| SR-MMP | 0.063 | SR-p53 | 0.133 |
Similar covalent drugs
No similar covalent drugs found for this compound.