Compound information
- Natural Products
- ZC2567307
- Molecular Formula
- C15H10BrClN2O2
- Molecular Weight
- 363.96141734 g/mol
- Structure
-
- IUPAC Name
- N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-acetamide
- InChI
- InChI=1S/C15H10BrClN2O2/c16-11-4-2-1-3-10(11)15-19-12-7-9(18-14(20)8-17)5-6-13(12)21-15/h1-7H,8H2,(H,18,20)
- InChI Key
- LFTJQLXRBIQILN-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc2oc(-c3ccccc3Br)nc2c1
- Source
- ZINC000226327770
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 3.616 |
| LogS | -5.954 | LogD | 3.478 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.953 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.978 | Caco-2 | -4.622 |
| MDCK | -4.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.459 | PPB | 98.439 |
| VD | 1.035 | Fu | 1.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.855 |
| CYP2A6 substrate | 0.601 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.893 |
| CYP2C9 substrate | 0.57 | CYP2D6 inhibitor | 0.211 |
| CYP2D6 substrate | 0.804 | CYP2E1 substrate | 0.303 |
| CYP3A4 inhibitor | 0.705 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.455 | CL | 6.089 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.255 | Rat Oral Acute Toxicity | 0.224 |
| FDAMDD | 0.316 | Skin Sensitization | 0.337 |
| Carcinogenicity | 0.146 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.125 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.789 | IGC50 | 4.479 |
| LC50FM | 5.448 | LC50DM | 4.636 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.466 | NR-AR-LBD | 0.848 |
| NR-AhR | 0.973 | NR-Aromatase | 0.791 |
| NR-ER | 0.807 | NR-ER-LBD | 0.772 |
| NR-PPAR-gamma | 0.979 | SR-ARE | 0.988 |
| SR-ATAD5 | 0.938 | SR-HSE | 0.948 |
| SR-MMP | 0.95 | SR-p53 | 0.966 |
Similar covalent drugs
No similar covalent drugs found for this compound.