Compound information
- Natural Products
- ZC2089231
- Molecular Formula
- C15H19N3O2
- Molecular Weight
- 273.147726848 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)azepane-1-carboxamide
- InChI
- InChI=1S/C15H19N3O2/c1-11-16-13-10-12(6-7-14(13)20-11)17-15(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)
- InChI Key
- DKBPCSTUJMGVGO-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCCCCC3)ccc2o1
- Source
- ZINC000157801748
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.37 Å2 | LogP | 3.286 |
| LogS | -4.257 | LogD | 3.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.126 |
| HIA | 0.966 | F20 % | 0.957 |
| F30 % | 0.347 | Caco-2 | -4.684 |
| MDCK | -5.096 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.867 | PPB | 65.554 |
| VD | 1.184 | Fu | 0.423 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.937 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.916 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.298 |
| CYP2C9 substrate | 0.173 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.8 |
| CYP3A4 inhibitor | 0.093 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.512 | CL | 4.662 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.245 | Hepatotoxicity | 0.532 |
| Mutagenicity | 0.069 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.634 | Skin Sensitization | 0.882 |
| Carcinogenicity | 0.683 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.971 | IGC50 | 3.842 |
| LC50FM | 3.473 | LC50DM | 2.803 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.301 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.938 | NR-Aromatase | 0.452 |
| NR-ER | 0.626 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.655 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.234 |
| SR-MMP | 0.59 | SR-p53 | 0.744 |
Similar covalent drugs
No similar covalent drugs found for this compound.