Compound information
- Natural Products
- ZC1158991
- Molecular Formula
- C16H23N3O2
- Molecular Weight
- 289.179026976 g/mol
- Structure
-
- IUPAC Name
- 9-hydroxy-N-(3-pyridyl)-3-azaspiro[5.5]undecane-3-carboxamide
- InChI
- InChI=1S/C16H23N3O2/c20-14-3-5-16(6-4-14)7-10-19(11-8-16)15(21)18-13-2-1-9-17-12-13/h1-2,9,12,14,20H,3-8,10-11H2,(H,18,21)
- InChI Key
- KIWZOJMUTUHYCU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC2(CCC(O)CC2)CC1
- Source
- ZINC000296238938
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 65.46 Å2 | LogP | 1.42 |
| LogS | -2.762 | LogD | 1.255 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.231 | Pgp substrate | 0.988 |
| HIA | 0.966 | F20 % | 0.977 |
| F30 % | 0.549 | Caco-2 | -4.805 |
| MDCK | -5.875 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 49.257 |
| VD | 0.624 | Fu | 0.292 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.465 |
| CYP2A6 substrate | 0.636 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.656 |
| CYP2C8 substrate | 0.55 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.105 |
| CYP2D6 substrate | 0.641 | CYP2E1 substrate | 0.184 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.583 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.718 | CL | 7.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.634 | Hepatotoxicity | 0.422 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.199 |
| FDAMDD | 0.635 | Skin Sensitization | 0.654 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.846 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.195 | IGC50 | 2.333 |
| LC50FM | 0.844 | LC50DM | 1.714 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.12 | NR-Aromatase | 0.379 |
| NR-ER | 0.314 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.28 | SR-ARE | 0.502 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.231 |
| SR-MMP | 0.626 | SR-p53 | 0.148 |
Similar covalent drugs
No similar covalent drugs found for this compound.