Compound information
- Natural Products
- ZC2088018
- Molecular Formula
- C14H19FN2O
- Molecular Weight
- 250.148141448 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)azocane-1-carboxamide
- InChI
- InChI=1S/C14H19FN2O/c15-12-8-4-5-9-13(12)16-14(18)17-10-6-2-1-3-7-11-17/h4-5,8-9H,1-3,6-7,10-11H2,(H,16,18)
- InChI Key
- ZYDKFYOOHIXNCB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCCCCCC1
- Source
- ZINC000012853152
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 3.886 |
| LogS | -4.157 | LogD | 3.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.117 |
| HIA | 0.97 | F20 % | 0.988 |
| F30 % | 0.079 | Caco-2 | -4.459 |
| MDCK | -4.86 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.691 | PPB | 79.937 |
| VD | 0.693 | Fu | 1.039 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.538 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.722 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.16 |
| CYP2C9 substrate | 0.312 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.866 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.937 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.501 | CL | 4.019 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.801 | Hepatotoxicity | 0.758 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.095 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.151 | Respiratory Toxicity | 0.467 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.181 | IGC50 | 3.867 |
| LC50FM | 4.55 | LC50DM | 4.374 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.692 | NR-Aromatase | 0.246 |
| NR-ER | 0.405 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.438 | SR-ARE | 0.756 |
| SR-ATAD5 | 0.448 | SR-HSE | 0.203 |
| SR-MMP | 0.3 | SR-p53 | 0.114 |
Similar covalent drugs
No similar covalent drugs found for this compound.