Compound information
- Natural Products
- ZC1722787
- Molecular Formula
- C14H18FN3O
- Molecular Weight
- 263.143390416 g/mol
- Structure
-
- IUPAC Name
- N-(5-fluoro-3-pyridyl)-2-azaspiro[4.4]nonane-2-carboxamide
- InChI
- InChI=1S/C14H18FN3O/c15-11-7-12(9-16-8-11)17-13(19)18-6-5-14(10-18)3-1-2-4-14/h7-9H,1-6,10H2,(H,17,19)
- InChI Key
- SWZWKPKXLJQTIE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cncc(F)c1)N1CCC2(CCCC2)C1
- Source
- ZINC000366905264
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.008 |
| LogS | -3.181 | LogD | 2.3 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.663 | Pgp substrate | 0.03 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.942 | Caco-2 | -4.809 |
| MDCK | -5.331 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 75.413 |
| VD | 0.932 | Fu | 0.487 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.378 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.082 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 0.066 | CYP2D6 inhibitor | 0.266 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.172 |
| CYP3A4 inhibitor | 0.854 | CYP3A4 substrate | 0.718 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.537 | CL | 5.755 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.948 | Hepatotoxicity | 0.238 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.309 | Skin Sensitization | 0.439 |
| Carcinogenicity | 0.118 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.684 | IGC50 | 3.217 |
| LC50FM | 2.233 | LC50DM | 4.358 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.679 | NR-Aromatase | 0.615 |
| NR-ER | 0.365 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.374 | SR-ARE | 0.793 |
| SR-ATAD5 | 0.512 | SR-HSE | 0.146 |
| SR-MMP | 0.609 | SR-p53 | 0.103 |
Similar covalent drugs
No similar covalent drugs found for this compound.