Compound information
- Natural Products
- ZC448732
- Molecular Formula
- C16H18N4O
- Molecular Weight
- 282.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-1-quinoxalin-2-yl-3-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C16H18N4O/c1-2-16(21)18-12-6-5-9-20(11-12)15-10-17-13-7-3-4-8-14(13)19-15/h2-4,7-8,10,12H,1,5-6,9,11H2,(H,18,21)/t12-/m0/s1
- InChI Key
- AXLWJNDBOCBNED-LBPRGKRZSA-N
- SMILES
- C=CC(=O)N[C@H]1CCCN(c2cnc3ccccc3n2)C1
- Source
- ZINC001875375389
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.12 Å2 | LogP | 2.987 |
| LogS | -3.176 | LogD | 2.338 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.87 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.933 | Caco-2 | -4.59 |
| MDCK | -4.574 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 85.802 |
| VD | 2.173 | Fu | 0.838 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.551 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.527 | CYP2C9 inhibitor | 0.221 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.459 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.432 | CL | 5.878 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.595 | Hepatotoxicity | 0.681 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.686 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.327 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.784 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.399 | IGC50 | 3.371 |
| LC50FM | -1.726 | LC50DM | -1.548 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.707 |
| NR-AhR | 0.554 | NR-Aromatase | 0.039 |
| NR-ER | 0.582 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.567 | SR-ARE | 0.781 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.205 |
| SR-MMP | 0.141 | SR-p53 | 0.867 |
Similar covalent drugs
No similar covalent drugs found for this compound.