Compound information
- Natural Products
- ZC936997
- Molecular Formula
- C19H24N2O4
- Molecular Weight
- 344.173607248 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3,7-dioxa-10-azaspiro[5.6]dodecane-10-carbonyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H24N2O4/c1-2-17(22)20-16-5-3-15(4-6-16)18(23)21-10-7-19(25-14-11-21)8-12-24-13-9-19/h2-6H,1,7-14H2,(H,20,22)
- InChI Key
- PCFIFOVDRQWLRC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCOC3(CCOCC3)CC2)cc1
- Source
- ZINC001138582869
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.87 Å2 | LogP | 0.894 |
| LogS | -3.119 | LogD | 1.599 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.029 |
| HIA | 0.966 | F20 % | 0.97 |
| F30 % | 0.19 | Caco-2 | -4.561 |
| MDCK | -5.019 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.61 | PPB | 79.869 |
| VD | 1.208 | Fu | 0.932 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.578 |
| CYP2A6 substrate | 0.601 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.23 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.004 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.728 | CYP2E1 substrate | 0.304 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.853 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.165 | CL | 5.846 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.126 | Hepatotoxicity | 0.212 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.177 |
| FDAMDD | 0.286 | Skin Sensitization | 0.737 |
| Carcinogenicity | 0.688 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.298 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.065 | IGC50 | 2.662 |
| LC50FM | -1.561 | LC50DM | -2.262 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.316 | NR-Aromatase | 0.041 |
| NR-ER | 0.693 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.529 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.287 |
| SR-MMP | 0.128 | SR-p53 | 0.759 |
Similar covalent drugs
No similar covalent drugs found for this compound.