Compound information
- Natural Products
- ZC2082079
- Molecular Formula
- C16H12ClN3O2
- Molecular Weight
- 313.061804304 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-quinoxalin-2-yloxyphenyl)acetamide
- InChI
- InChI=1S/C16H12ClN3O2/c17-9-15(21)19-11-5-7-12(8-6-11)22-16-10-18-13-3-1-2-4-14(13)20-16/h1-8,10H,9H2,(H,19,21)
- InChI Key
- IDDWMUSDKXSVDY-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Oc2cnc3ccccc3n2)cc1
- Source
- ZINC000001384813
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.11 Å2 | LogP | 3.262 |
| LogS | -4.681 | LogD | 2.927 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.047 |
| HIA | 0.965 | F20 % | 0.982 |
| F30 % | 0.833 | Caco-2 | -4.748 |
| MDCK | -5.451 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.617 | PPB | 96.943 |
| VD | 1.182 | Fu | 1.742 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.541 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.969 |
| CYP2C9 substrate | 0.425 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.733 | CYP2E1 substrate | 0.309 |
| CYP3A4 inhibitor | 0.215 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.549 | CL | 7.04 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.156 | Hepatotoxicity | 0.875 |
| Mutagenicity | 0.985 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.645 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.838 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.049 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.715 | IGC50 | 4.422 |
| LC50FM | 5.128 | LC50DM | 5.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.314 | NR-AR-LBD | 0.619 |
| NR-AhR | 0.933 | NR-Aromatase | 0.659 |
| NR-ER | 0.832 | NR-ER-LBD | 0.728 |
| NR-PPAR-gamma | 0.962 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.924 | SR-HSE | 0.941 |
| SR-MMP | 0.746 | SR-p53 | 0.956 |
Similar covalent drugs
No similar covalent drugs found for this compound.