Compound information
- Natural Products
- ZC1382048
- Molecular Formula
- C18H23N5O2
- Molecular Weight
- 341.185174976 g/mol
- Structure
-
- IUPAC Name
- N-(6-pyrazol-1-yl-3-pyridyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
- InChI
- InChI=1S/C18H23N5O2/c24-17(22-9-1-5-18(14-22)6-11-25-12-7-18)21-15-3-4-16(19-13-15)23-10-2-8-20-23/h2-4,8,10,13H,1,5-7,9,11-12,14H2,(H,21,24)
- InChI Key
- AQNWGKJKRGKAMA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(-n2cccn2)nc1)N1CCCC2(CCOCC2)C1
- Source
- ZINC000266320194
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.28 Å2 | LogP | 2.33 |
| LogS | -3.895 | LogD | 2.303 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.023 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.938 | Caco-2 | -4.498 |
| MDCK | -5.747 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.811 | PPB | 48.263 |
| VD | 1.018 | Fu | 0.521 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.735 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.569 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.303 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.289 |
| CYP2C9 substrate | 0.006 | CYP2D6 inhibitor | 0.287 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.128 |
| CYP3A4 inhibitor | 0.814 | CYP3A4 substrate | 0.874 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 5.665 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.798 | Hepatotoxicity | 0.165 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.204 |
| FDAMDD | 0.675 | Skin Sensitization | 0.059 |
| Carcinogenicity | 0.269 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.86 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.591 | IGC50 | 2.576 |
| LC50FM | -1.264 | LC50DM | -0.105 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.302 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.54 | NR-Aromatase | 0.55 |
| NR-ER | 0.66 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.301 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.766 | SR-HSE | 0.237 |
| SR-MMP | 0.467 | SR-p53 | 0.593 |
Similar covalent drugs
No similar covalent drugs found for this compound.