Compound information
- Natural Products
- ZC1687172
- Molecular Formula
- C15H21N3O
- Molecular Weight
- 259.168462292 g/mol
- Structure
-
- IUPAC Name
- N-(4-methyl-3-pyridyl)-2-azaspiro[4.4]nonane-2-carboxamide
- InChI
- InChI=1S/C15H21N3O/c1-12-4-8-16-10-13(12)17-14(19)18-9-7-15(11-18)5-2-3-6-15/h4,8,10H,2-3,5-7,9,11H2,1H3,(H,17,19)
- InChI Key
- DHIOSDJYFFQJJP-UHFFFAOYSA-N
- SMILES
- Cc1ccncc1NC(=O)N1CCC2(CCCC2)C1
- Source
- ZINC000089276642
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 2.991 |
| LogS | -3.334 | LogD | 1.94 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.381 | Pgp substrate | 0.067 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.959 | Caco-2 | -4.515 |
| MDCK | -5.428 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 63.647 |
| VD | 0.866 | Fu | 0.408 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.103 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.08 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.685 | CYP3A4 substrate | 0.786 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 3.953 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.68 | Hepatotoxicity | 0.047 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.246 |
| FDAMDD | 0.284 | Skin Sensitization | 0.783 |
| Carcinogenicity | 0.132 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.84 | IGC50 | 3.094 |
| LC50FM | 2.755 | LC50DM | 3.315 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.71 | NR-Aromatase | 0.63 |
| NR-ER | 0.304 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.342 | SR-ARE | 0.758 |
| SR-ATAD5 | 0.501 | SR-HSE | 0.213 |
| SR-MMP | 0.537 | SR-p53 | 0.109 |
Similar covalent drugs
No similar covalent drugs found for this compound.