Compound information
- Natural Products
- ZC1383711
- Molecular Formula
- C17H21N3O4
- Molecular Weight
- 331.153206152 g/mol
- Structure
-
- IUPAC Name
- ethyl 1-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]piperidine-4-carboxylate
- InChI
- InChI=1S/C17H21N3O4/c1-3-23-16(21)12-6-8-20(9-7-12)17(22)19-13-4-5-15-14(10-13)18-11(2)24-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,22)
- InChI Key
- CHVQFVYNANERJK-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1
- Source
- ZINC000000470178
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.67 Å2 | LogP | 2.67 |
| LogS | -3.89 | LogD | 2.362 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.119 | Pgp substrate | 0.134 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.884 | Caco-2 | -4.609 |
| MDCK | -4.771 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.597 | PPB | 33.403 |
| VD | 0.573 | Fu | 0.457 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.045 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.257 |
| CYP2C9 substrate | 0.765 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.799 | CYP2E1 substrate | 0.234 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.518 | CL | 3.75 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.3 | Hepatotoxicity | 0.234 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.726 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.241 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.333 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.567 | IGC50 | 2.686 |
| LC50FM | -2.756 | LC50DM | 0.778 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.883 | NR-Aromatase | 0.03 |
| NR-ER | 0.479 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.358 | SR-ARE | 0.801 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.145 |
| SR-MMP | 0.028 | SR-p53 | 0.623 |
Similar covalent drugs
No similar covalent drugs found for this compound.