Compound information
- Natural Products
- ZC2354326
- Molecular Formula
- C17H15ClN2O2
- Molecular Weight
- 314.0822054 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]acetamide
- InChI
- InChI=1S/C17H15ClN2O2/c1-2-11-3-5-12(6-4-11)17-20-14-8-7-13(9-15(14)22-17)19-16(21)10-18/h3-9H,2,10H2,1H3,(H,19,21)
- InChI Key
- BAFNESYJAXXISH-UHFFFAOYSA-N
- SMILES
- CCc1ccc(-c2nc3ccc(NC(=O)CCl)cc3o2)cc1
- Source
- ZINC000216856505
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 4.057 |
| LogS | -6.136 | LogD | 3.65 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.88 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.533 |
| MDCK | -5.048 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.534 | PPB | 98.645 |
| VD | 1.408 | Fu | 2.075 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.852 | CYP1A2 substrate | 0.86 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.883 |
| CYP2C9 substrate | 0.219 | CYP2D6 inhibitor | 0.166 |
| CYP2D6 substrate | 0.768 | CYP2E1 substrate | 0.148 |
| CYP3A4 inhibitor | 0.307 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.367 | CL | 8.395 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.523 | Hepatotoxicity | 0.902 |
| Mutagenicity | 0.195 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.316 | Skin Sensitization | 0.587 |
| Carcinogenicity | 0.546 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.061 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.784 | IGC50 | 4.658 |
| LC50FM | 5.222 | LC50DM | 4.692 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.386 | NR-AR-LBD | 0.885 |
| NR-AhR | 0.955 | NR-Aromatase | 0.833 |
| NR-ER | 0.827 | NR-ER-LBD | 0.814 |
| NR-PPAR-gamma | 0.985 | SR-ARE | 0.989 |
| SR-ATAD5 | 0.941 | SR-HSE | 0.945 |
| SR-MMP | 0.936 | SR-p53 | 0.963 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.