Compound information
- Natural Products
- ZC1694683
- Molecular Formula
- C16H21N3O
- Molecular Weight
- 271.168462292 g/mol
- Structure
-
- IUPAC Name
- (6S)-N-(3-pyridyl)-2-azaspiro[5.5]undec-9-ene-2-carboxamide
- InChI
- InChI=1S/C16H21N3O/c20-15(18-14-6-4-10-17-12-14)19-11-5-9-16(13-19)7-2-1-3-8-16/h1-2,4,6,10,12H,3,5,7-9,11,13H2,(H,18,20)/t16-/m0/s1
- InChI Key
- IMEQGEFRXCDKHL-INIZCTEOSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC[C@@]2(CC=CCC2)C1
- Source
- ZINC000071907895
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 3.342 |
| LogS | -2.949 | LogD | 2.359 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.03 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.487 | Caco-2 | -4.731 |
| MDCK | -5.247 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.868 | PPB | 56.469 |
| VD | 1.257 | Fu | 0.566 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.517 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.88 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.195 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.369 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.915 |
| CYP3A4 inhibitor | 0.645 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.786 | CL | 8.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.808 | Hepatotoxicity | 0.164 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.458 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.676 | Respiratory Toxicity | 0.885 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.321 | IGC50 | 2.367 |
| LC50FM | 3.358 | LC50DM | 3.482 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.303 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.613 | NR-Aromatase | 0.406 |
| NR-ER | 0.355 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.366 | SR-ARE | 0.785 |
| SR-ATAD5 | 0.541 | SR-HSE | 0.312 |
| SR-MMP | 0.649 | SR-p53 | 0.303 |
Similar covalent drugs
No similar covalent drugs found for this compound.