Compound information
- Natural Products
- ZC1072584
- Molecular Formula
- C14H19N3O
- Molecular Weight
- 245.152812228 g/mol
- Structure
-
- IUPAC Name
- N-(4-methyl-3-pyridyl)-2-azaspiro[3.4]octane-2-carboxamide
- InChI
- InChI=1S/C14H19N3O/c1-11-4-7-15-8-12(11)16-13(18)17-9-14(10-17)5-2-3-6-14/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,16,18)
- InChI Key
- WGAHHKNVXVNTBZ-UHFFFAOYSA-N
- SMILES
- Cc1ccncc1NC(=O)N1CC2(CCCC2)C1
- Source
- ZINC001875261626
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 2.822 |
| LogS | -2.734 | LogD | 1.766 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.053 |
| HIA | 0.967 | F20 % | 0.988 |
| F30 % | 0.916 | Caco-2 | -4.498 |
| MDCK | -5.27 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 53.224 |
| VD | 0.747 | Fu | 0.359 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.908 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.041 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.101 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.144 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.795 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.667 | CL | 4.147 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.131 | Hepatotoxicity | 0.05 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.244 | Skin Sensitization | 0.794 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.785 | IGC50 | 2.539 |
| LC50FM | 2.71 | LC50DM | 3.897 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.187 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.738 | NR-Aromatase | 0.565 |
| NR-ER | 0.3 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.334 | SR-ARE | 0.711 |
| SR-ATAD5 | 0.523 | SR-HSE | 0.227 |
| SR-MMP | 0.442 | SR-p53 | 0.094 |
Similar covalent drugs
No similar covalent drugs found for this compound.