Compound information
- Natural Products
- ZC2092180
- Molecular Formula
- C14H20N2OS
- Molecular Weight
- 264.12963426 g/mol
- Structure
-
- IUPAC Name
- N-(2-methylsulfanylphenyl)azepane-1-carboxamide
- InChI
- InChI=1S/C14H20N2OS/c1-18-13-9-5-4-8-12(13)15-14(17)16-10-6-2-3-7-11-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,15,17)
- InChI Key
- YOFDQDKHXJGZDK-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCCCCC1
- Source
- ZINC000043319612
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.774 |
| LogS | -4.545 | LogD | 3.418 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.119 | Pgp substrate | 0.888 |
| HIA | 0.956 | F20 % | 0.992 |
| F30 % | 0.313 | Caco-2 | -4.679 |
| MDCK | -4.968 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.613 | PPB | 93.069 |
| VD | 0.712 | Fu | 1.279 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.792 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.772 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.119 |
| CYP2C9 substrate | 0.872 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.848 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.572 | CL | 5.748 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.817 | Hepatotoxicity | 0.712 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.118 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.252 | Respiratory Toxicity | 0.706 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.587 | IGC50 | 4.285 |
| LC50FM | 4.791 | LC50DM | 4.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.289 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.754 | NR-Aromatase | 0.356 |
| NR-ER | 0.458 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.506 | SR-ARE | 0.756 |
| SR-ATAD5 | 0.428 | SR-HSE | 0.246 |
| SR-MMP | 0.524 | SR-p53 | 0.527 |
Similar covalent drugs
No similar covalent drugs found for this compound.