Compound information
- Natural Products
- ZC263624
- Molecular Formula
- C10H10ClNO3
- Molecular Weight
- 227.03492086 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-methoxy-5-oxo-cyclohepta-1,3,6-trien-1-yl)acetamide
- InChI
- InChI=1S/C10H10ClNO3/c1-15-9-4-7(12-10(14)6-11)2-3-8(13)5-9/h2-5H,6H2,1H3,(H,12,14)
- InChI Key
- PNRQXRJHRPVJHE-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CCl)ccc(=O)c1
- Source
- ZINC000001734407
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 0.764 |
| LogS | -1.697 | LogD | 1.001 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.931 | Pgp substrate | 0.007 |
| HIA | 0.953 | F20 % | 0.977 |
| F30 % | 0.937 | Caco-2 | -5.026 |
| MDCK | -5.293 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 77.678 |
| VD | 0.908 | Fu | 0.378 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.702 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.423 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.196 | CYP2D6 inhibitor | 0.497 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.458 | CYP3A4 substrate | 0.62 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.73 | CL | 9.087 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.92 |
| Mutagenicity | 0.56 | Rat Oral Acute Toxicity | 0.122 |
| FDAMDD | 0.144 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.153 | Eye Corrosion | 0.983 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.843 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.548 | IGC50 | 3.133 |
| LC50FM | 3.955 | LC50DM | 4.467 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.443 | NR-AR-LBD | 0.474 |
| NR-AhR | 0.583 | NR-Aromatase | 0.077 |
| NR-ER | 0.537 | NR-ER-LBD | 0.589 |
| NR-PPAR-gamma | 0.9 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.892 | SR-HSE | 0.838 |
| SR-MMP | 0.052 | SR-p53 | 0.934 |
Similar covalent drugs
No similar covalent drugs found for this compound.