Compound information
- Natural Products
- ZC1695263
- Molecular Formula
- C15H19N3O2
- Molecular Weight
- 273.147726848 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C15H19N3O2/c1-10-5-7-18(8-6-10)15(19)17-12-3-4-14-13(9-12)16-11(2)20-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,19)
- InChI Key
- TVUSIAJPDHJORV-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCC(C)CC3)ccc2o1
- Source
- ZINC000158612449
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.37 Å2 | LogP | 3.086 |
| LogS | -4.174 | LogD | 3.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.338 | Pgp substrate | 0.116 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.891 | Caco-2 | -4.709 |
| MDCK | -5.12 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 62.022 |
| VD | 0.933 | Fu | 0.713 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.964 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.752 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.969 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.321 |
| CYP2C9 substrate | 0.544 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.394 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 5.317 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.609 | Hepatotoxicity | 0.525 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.732 | Skin Sensitization | 0.765 |
| Carcinogenicity | 0.809 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.895 | IGC50 | 3.265 |
| LC50FM | 0.709 | LC50DM | 2.868 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.29 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.937 | NR-Aromatase | 0.116 |
| NR-ER | 0.536 | NR-ER-LBD | 0.279 |
| NR-PPAR-gamma | 0.557 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.627 | SR-HSE | 0.21 |
| SR-MMP | 0.372 | SR-p53 | 0.655 |
Similar covalent drugs
No similar covalent drugs found for this compound.