Compound information
- Natural Products
- ZC770044
- Molecular Formula
- C13H17N3O
- Molecular Weight
- 231.137162164 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-6-azaspiro[3.4]octane-6-carboxamide
- InChI
- InChI=1S/C13H17N3O/c17-12(15-11-3-1-7-14-9-11)16-8-6-13(10-16)4-2-5-13/h1,3,7,9H,2,4-6,8,10H2,(H,15,17)
- InChI Key
- GKDILVJRFMMKIV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC2(CCC2)C1
- Source
- ZINC000133216038
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.042 |
| LogS | -2.563 | LogD | 1.268 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.032 |
| HIA | 0.968 | F20 % | 0.988 |
| F30 % | 0.866 | Caco-2 | -4.686 |
| MDCK | -5.334 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 54.949 |
| VD | 0.698 | Fu | 0.256 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.147 | CYP1A2 substrate | 0.722 |
| CYP2A6 substrate | 0.84 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.074 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.065 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.195 |
| CYP3A4 inhibitor | 0.44 | CYP3A4 substrate | 0.633 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.738 | CL | 5.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.814 | Hepatotoxicity | 0.087 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.126 |
| FDAMDD | 0.484 | Skin Sensitization | 0.879 |
| Carcinogenicity | 0.076 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.693 | IGC50 | 2.717 |
| LC50FM | 2.369 | LC50DM | 3.109 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.58 | NR-Aromatase | 0.209 |
| NR-ER | 0.378 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.678 |
| SR-ATAD5 | 0.51 | SR-HSE | 0.169 |
| SR-MMP | 0.499 | SR-p53 | 0.088 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.