Compound information
- Natural Products
- ZC2840239
- Molecular Formula
- C19H19ClN2O2
- Molecular Weight
- 342.113505528 g/mol
- Structure
-
- IUPAC Name
- N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2-chloro-acetamide
- InChI
- InChI=1S/C19H19ClN2O2/c1-19(2,3)13-6-4-12(5-7-13)18-22-15-10-14(21-17(23)11-20)8-9-16(15)24-18/h4-10H,11H2,1-3H3,(H,21,23)
- InChI Key
- RVNFEYKFEZVOPT-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(-c2nc3cc(NC(=O)CCl)ccc3o2)cc1
- Source
- ZINC000216854890
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 4.734 |
| LogS | -6.42 | LogD | 4.031 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.941 | Pgp substrate | 0.025 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.957 | Caco-2 | -4.584 |
| MDCK | -5.112 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.136 | PPB | 100.41 |
| VD | 2.281 | Fu | 1.854 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.367 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.945 |
| CYP2C9 substrate | 0.751 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.523 | CYP2E1 substrate | 0.243 |
| CYP3A4 inhibitor | 0.14 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.207 | CL | 7.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.227 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.425 | Skin Sensitization | 0.709 |
| Carcinogenicity | 0.119 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.206 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.137 | IGC50 | 4.437 |
| LC50FM | 5.784 | LC50DM | 4.997 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.357 | NR-AR-LBD | 0.734 |
| NR-AhR | 0.899 | NR-Aromatase | 0.882 |
| NR-ER | 0.779 | NR-ER-LBD | 0.857 |
| NR-PPAR-gamma | 0.987 | SR-ARE | 0.988 |
| SR-ATAD5 | 0.873 | SR-HSE | 0.95 |
| SR-MMP | 0.933 | SR-p53 | 0.971 |
Similar covalent drugs
No similar covalent drugs found for this compound.