Compound information
- Natural Products
- ZC2161012
- Molecular Formula
- C14H18ClN3O
- Molecular Weight
- 279.113839876 g/mol
- Structure
-
- IUPAC Name
- N-(5-chloro-3-pyridyl)-2-azaspiro[4.4]nonane-2-carboxamide
- InChI
- InChI=1S/C14H18ClN3O/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
- KSOANTDLNIJCOZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cncc(Cl)c1)N1CCC2(CCCC2)C1
- Source
- ZINC000932116041
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 | 3.53 |
| LogS | -3.697 | LogD | 2.981 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.475 | Pgp substrate | 0.052 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.959 | Caco-2 | -4.718 |
| MDCK | -5.214 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 80.332 |
| VD | 0.941 | Fu | 0.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.826 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.093 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.68 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.07 | CYP2D6 inhibitor | 0.565 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.157 |
| CYP3A4 inhibitor | 0.937 | CYP3A4 substrate | 0.759 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.623 | CL | 4.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.995 | Hepatotoxicity | 0.261 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.317 | Skin Sensitization | 0.516 |
| Carcinogenicity | 0.124 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.738 | IGC50 | 3.965 |
| LC50FM | 3.565 | LC50DM | 3.839 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.235 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.774 | NR-Aromatase | 0.764 |
| NR-ER | 0.37 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.424 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.546 | SR-HSE | 0.22 |
| SR-MMP | 0.85 | SR-p53 | 0.298 |
Similar covalent drugs
No similar covalent drugs found for this compound.