Compound information
- Natural Products
- ZC791828
- Molecular Formula
- C13H15N3O3
- Molecular Weight
- 261.11134134 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)morpholine-4-carboxamide
- InChI
- InChI=1S/C13H15N3O3/c1-9-14-11-8-10(2-3-12(11)19-9)15-13(17)16-4-6-18-7-5-16/h2-3,8H,4-7H2,1H3,(H,15,17)
- InChI Key
- IMJMGXVUTKETCS-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCOCC3)ccc2o1
- Source
- ZINC000027336778
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.6 Å2 | LogP | 1.314 |
| LogS | -2.041 | LogD | 1.591 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.069 | Pgp substrate | 0.075 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.847 | Caco-2 | -4.664 |
| MDCK | -5.211 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.9 | PPB | 29.319 |
| VD | 1.185 | Fu | 0.525 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.854 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.795 |
| CYP2C19 inhibitor | 0.354 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.126 |
| CYP2C9 substrate | 0.049 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.777 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.397 | CL | 5.149 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.379 | Hepatotoxicity | 0.294 |
| Mutagenicity | 0.063 | Rat Oral Acute Toxicity | 0.197 |
| FDAMDD | 0.547 | Skin Sensitization | 0.704 |
| Carcinogenicity | 0.964 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.301 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.573 | IGC50 | 2.072 |
| LC50FM | -0.802 | LC50DM | -2.351 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.942 | NR-Aromatase | 0.036 |
| NR-ER | 0.587 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.413 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.668 | SR-HSE | 0.163 |
| SR-MMP | 0.034 | SR-p53 | 0.68 |
Similar covalent drugs
No similar covalent drugs found for this compound.