Compound information
- Natural Products
- ZC1161576
- Molecular Formula
- C15H21N3O2
- Molecular Weight
- 275.163376912 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide
- InChI
- InChI=1S/C15H21N3O2/c19-14(17-13-2-1-7-16-12-13)18-8-3-15(4-9-18)5-10-20-11-6-15/h1-2,7,12H,3-6,8-11H2,(H,17,19)
- InChI Key
- ZDSCLBFOBVUJJB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC2(CCOCC2)CC1
- Source
- ZINC000285399107
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 1.337 |
| LogS | -2.54 | LogD | 1.267 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.591 | Pgp substrate | 0.133 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.911 | Caco-2 | -4.687 |
| MDCK | -5.509 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.92 | PPB | 59.556 |
| VD | 0.85 | Fu | 0.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.516 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.082 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.127 |
| CYP2D6 substrate | 0.794 | CYP2E1 substrate | 0.382 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.519 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.597 | CL | 6.2 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.844 | Hepatotoxicity | 0.141 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.193 |
| FDAMDD | 0.443 | Skin Sensitization | 0.274 |
| Carcinogenicity | 0.347 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.386 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.638 | IGC50 | 2.335 |
| LC50FM | 1.935 | LC50DM | 1.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.499 | NR-Aromatase | 0.107 |
| NR-ER | 0.386 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.482 | SR-HSE | 0.168 |
| SR-MMP | 0.304 | SR-p53 | 0.104 |
Similar covalent drugs
No similar covalent drugs found for this compound.