Compound information
- Natural Products
- ZC1327798
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)azepane-1-carboxamide
- InChI
- InChI=1S/C14H20N2O2/c1-18-13-8-6-12(7-9-13)15-14(17)16-10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,15,17)
- InChI Key
- XQWPYHAQBOCEAB-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCCCCC2)cc1
- Source
- ZINC000001506978
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 | 41.57 Å2 | LogP | 3.28 |
| LogS | -3.613 | LogD | 2.796 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.268 |
| HIA | 0.967 | F20 % | 0.986 |
| F30 % | 0.1 | Caco-2 | -4.587 |
| MDCK | -4.956 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.467 | PPB | 74.623 |
| VD | 0.796 | Fu | 0.514 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.776 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.639 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.159 |
| CYP2C9 substrate | 0.366 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 0.892 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 8.221 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.847 | Hepatotoxicity | 0.859 |
| Mutagenicity | 0.205 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.185 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.361 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.185 | Respiratory Toxicity | 0.694 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.374 | IGC50 | 4.114 |
| LC50FM | 4.512 | LC50DM | 4.267 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.831 | NR-Aromatase | 0.368 |
| NR-ER | 0.663 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.327 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.129 |
| SR-MMP | 0.691 | SR-p53 | 0.528 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.