Compound information
- Natural Products
- ZC1326845
- Molecular Formula
- C13H17FN2O
- Molecular Weight
- 236.132491384 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)azepane-1-carboxamide
- InChI
- InChI=1S/C13H17FN2O/c14-11-7-3-4-8-12(11)15-13(17)16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,17)
- InChI Key
- SPERKTIEXOBQMP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCCCCC1
- Source
- ZINC000002889967
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 | 3.416 |
| LogS | -3.623 | LogD | 2.816 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.116 |
| HIA | 0.968 | F20 % | 0.989 |
| F30 % | 0.125 | Caco-2 | -4.459 |
| MDCK | -4.862 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.727 | PPB | 74.028 |
| VD | 0.68 | Fu | 0.766 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.543 | CYP1A2 substrate | 0.642 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.41 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.12 |
| CYP2C9 substrate | 0.587 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 4.407 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.653 | Hepatotoxicity | 0.803 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.104 | Skin Sensitization | 0.936 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.171 | Respiratory Toxicity | 0.346 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.146 | IGC50 | 3.503 |
| LC50FM | 4.118 | LC50DM | 4.193 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.251 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.697 | NR-Aromatase | 0.154 |
| NR-ER | 0.402 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.41 | SR-ARE | 0.736 |
| SR-ATAD5 | 0.443 | SR-HSE | 0.165 |
| SR-MMP | 0.187 | SR-p53 | 0.089 |
Similar covalent drugs
No similar covalent drugs found for this compound.