Compound information
- Natural Products
- ZC2150611
- Molecular Formula
- C17H15ClN2O4
- Molecular Weight
- 346.07203464 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C17H15ClN2O4/c1-22-14-5-3-10(7-15(14)23-2)17-20-12-8-11(19-16(21)9-18)4-6-13(12)24-17/h3-8H,9H2,1-2H3,(H,19,21)
- InChI Key
- JIYNIQVJGIDNEN-UHFFFAOYSA-N
- SMILES
- COc1ccc(-c2nc3cc(NC(=O)CCl)ccc3o2)cc1OC
- Source
- ZINC000216855233
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.59 Å2 | LogP | 2.918 |
| LogS | -4.722 | LogD | 2.878 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.63 | Pgp substrate | 0.008 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -4.737 |
| MDCK | -5.304 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.138 | PPB | 101.081 |
| VD | 0.511 | Fu | 1.535 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.719 | CYP1A2 substrate | 0.832 |
| CYP2A6 substrate | 0.415 | CYP2B6 substrate | 0.532 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.415 |
| CYP2C9 substrate | 0.968 | CYP2D6 inhibitor | 0.14 |
| CYP2D6 substrate | 0.897 | CYP2E1 substrate | 0.52 |
| CYP3A4 inhibitor | 0.913 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.793 | CL | 10.414 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.066 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.94 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.357 | Skin Sensitization | 0.061 |
| Carcinogenicity | 0.786 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.864 | IGC50 | 4.346 |
| LC50FM | 4.94 | LC50DM | 4.597 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.707 | NR-AR-LBD | 0.857 |
| NR-AhR | 0.968 | NR-Aromatase | 0.791 |
| NR-ER | 0.781 | NR-ER-LBD | 0.759 |
| NR-PPAR-gamma | 0.966 | SR-ARE | 0.988 |
| SR-ATAD5 | 0.947 | SR-HSE | 0.916 |
| SR-MMP | 0.934 | SR-p53 | 0.967 |
Similar covalent drugs
No similar covalent drugs found for this compound.