Compound information
- Natural Products
- ZC1328158
- Molecular Formula
- C13H17FN2O
- Molecular Weight
- 236.132491384 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)azepane-1-carboxamide
- InChI
- InChI=1S/C13H17FN2O/c14-11-6-5-7-12(10-11)15-13(17)16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9H2,(H,15,17)
- InChI Key
- ARTIUMHVYNDLSY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCCCCC1
- Source
- ZINC000006741224
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.459 |
| LogS | -3.597 | LogD | 3.327 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.088 | Pgp substrate | 0.12 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.881 | Caco-2 | -4.615 |
| MDCK | -5.003 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.837 | PPB | 81.339 |
| VD | 0.852 | Fu | 0.735 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.724 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.935 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.186 |
| CYP2C9 substrate | 0.14 | CYP2D6 inhibitor | 0.341 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.29 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.515 | CL | 5.807 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.889 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.159 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.076 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.309 | Respiratory Toxicity | 0.366 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 3.558 |
| LC50FM | 4.219 | LC50DM | 5.484 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.793 | NR-Aromatase | 0.253 |
| NR-ER | 0.436 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.393 | SR-ARE | 0.77 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.139 |
| SR-MMP | 0.563 | SR-p53 | 0.083 |
Similar covalent drugs
No similar covalent drugs found for this compound.