Compound information
- Natural Products
- ZC1086651
- Molecular Formula
- C11H17N3OS
- Molecular Weight
- 239.109233164 g/mol
- Structure
-
- IUPAC Name
- N-(5-methylthiazol-2-yl)azepane-1-carboxamide
- InChI
- InChI=1S/C11H17N3OS/c1-9-8-12-10(16-9)13-11(15)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15)
- InChI Key
- JZKDORMLKCUVQJ-UHFFFAOYSA-N
- SMILES
- Cc1cnc(NC(=O)N2CCCCCC2)s1
- Source
- ZINC000043386088
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.821 |
| LogS | -3.653 | LogD | 2.841 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.136 | Pgp substrate | 0.088 |
| HIA | 0.964 | F20 % | 0.958 |
| F30 % | 0.147 | Caco-2 | -4.485 |
| MDCK | -4.868 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.839 | PPB | 81.333 |
| VD | 0.9 | Fu | 0.742 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.533 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.719 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.114 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.478 | CL | 5.275 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.504 | Hepatotoxicity | 0.103 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.098 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.301 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.762 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.081 | IGC50 | 3.147 |
| LC50FM | 4.449 | LC50DM | 3.777 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.338 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.928 | NR-Aromatase | 0.094 |
| NR-ER | 0.431 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.403 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.698 | SR-HSE | 0.123 |
| SR-MMP | 0.886 | SR-p53 | 0.159 |
Similar covalent drugs
No similar covalent drugs found for this compound.