Compound information
- Natural Products
- ZC454136
- Molecular Formula
- C16H18N4O
- Molecular Weight
- 282.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-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-/m1/s1
- InChI Key
- AXLWJNDBOCBNED-GFCCVEGCSA-N
- SMILES
- C=CC(=O)N[C@@H]1CCCN(c2cnc3ccccc3n2)C1
- Source
- ZINC001875375385
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 | 3.188 |
| LogS | -3.188 | LogD | 2.398 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.91 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.921 | Caco-2 | -4.576 |
| MDCK | -4.557 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.911 | PPB | 66.432 |
| VD | 2.102 | Fu | 0.618 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.89 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.6 |
| CYP2C19 inhibitor | 0.505 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.184 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.449 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.353 | CL | 4.803 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.418 | Hepatotoxicity | 0.749 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.089 |
| FDAMDD | 0.689 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.1 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.792 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.255 | IGC50 | 3.414 |
| LC50FM | 2.196 | LC50DM | -0.542 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.721 |
| NR-AhR | 0.51 | NR-Aromatase | 0.032 |
| NR-ER | 0.521 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.554 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.724 | SR-HSE | 0.314 |
| SR-MMP | 0.13 | SR-p53 | 0.81 |
Similar covalent drugs
No similar covalent drugs found for this compound.