Compound information
- Natural Products
- ZC2860727
- Molecular Formula
- C15H9Cl3N2O2
- Molecular Weight
- 353.972960568 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C15H9Cl3N2O2/c16-7-14(21)19-9-2-4-13-12(6-9)20-15(22-13)8-1-3-10(17)11(18)5-8/h1-6H,7H2,(H,19,21)
- InChI Key
- SQKUKGUNPSXQAW-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
- Source
- ZINC000226327887
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 4.439 |
| LogS | -6.795 | LogD | 3.367 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.004 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.97 | Caco-2 | -4.86 |
| MDCK | -5.061 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.123 | PPB | 99.998 |
| VD | 2.23 | Fu | 1.887 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.853 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.786 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.725 |
| CYP2C9 substrate | 0.765 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.793 | CYP2E1 substrate | 0.4 |
| CYP3A4 inhibitor | 0.512 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 6.5 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.152 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.421 | Rat Oral Acute Toxicity | 0.097 |
| FDAMDD | 0.212 | Skin Sensitization | 0.363 |
| Carcinogenicity | 0.539 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.174 | IGC50 | 4.905 |
| LC50FM | 5.395 | LC50DM | 4.681 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.894 |
| NR-AhR | 0.971 | NR-Aromatase | 0.878 |
| NR-ER | 0.802 | NR-ER-LBD | 0.829 |
| NR-PPAR-gamma | 0.984 | SR-ARE | 0.992 |
| SR-ATAD5 | 0.944 | SR-HSE | 0.964 |
| SR-MMP | 0.959 | SR-p53 | 0.978 |
Similar covalent drugs
No similar covalent drugs found for this compound.