Compound information
- Natural Products
- ZC2354160
- Molecular Formula
- C15H10Cl2N2O2
- Molecular Weight
- 320.01193292 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C15H10Cl2N2O2/c16-8-14(20)18-11-4-5-13-12(7-11)19-15(21-13)9-2-1-3-10(17)6-9/h1-7H,8H2,(H,18,20)
- InChI Key
- AWXPSKQIYDLYOJ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1
- Source
- ZINC000216854460
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 | 3.873 |
| LogS | -6.163 | LogD | 3.433 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.863 | Pgp substrate | 0.004 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.915 |
| MDCK | -5.066 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.587 | PPB | 98.004 |
| VD | 1.144 | Fu | 1.952 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.886 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.779 |
| CYP2C9 substrate | 0.368 | CYP2D6 inhibitor | 0.447 |
| CYP2D6 substrate | 0.785 | CYP2E1 substrate | 0.738 |
| CYP3A4 inhibitor | 0.739 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.46 | CL | 7.971 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.147 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.463 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.235 | Skin Sensitization | 0.169 |
| Carcinogenicity | 0.419 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.594 | IGC50 | 4.329 |
| LC50FM | 5.329 | LC50DM | 4.746 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.381 | NR-AR-LBD | 0.842 |
| NR-AhR | 0.975 | NR-Aromatase | 0.835 |
| NR-ER | 0.804 | NR-ER-LBD | 0.752 |
| NR-PPAR-gamma | 0.982 | SR-ARE | 0.991 |
| SR-ATAD5 | 0.935 | SR-HSE | 0.944 |
| SR-MMP | 0.951 | SR-p53 | 0.969 |
Similar covalent drugs
No similar covalent drugs found for this compound.