Compound information
- Natural Products
- ZC1373074
- Molecular Formula
- C18H19N5O2
- Molecular Weight
- 337.153874848 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19N5O2/c1-13-20-15-12-14(5-6-16(15)25-13)21-18(24)23-10-8-22(9-11-23)17-4-2-3-7-19-17/h2-7,12H,8-11H2,1H3,(H,21,24)
- InChI Key
- ACWIYZRSFROFGC-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc2o1
- Source
- ZINC000004278461
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.5 Å2 | LogP | 2.625 |
| LogS | -4.349 | LogD | 2.789 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.886 | Pgp substrate | 0.732 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.966 | Caco-2 | -4.783 |
| MDCK | -4.983 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 90.567 |
| VD | 0.91 | Fu | 1.187 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.496 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.661 |
| CYP2C9 substrate | 0.938 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.864 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.706 | CL | 3.538 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.269 | Hepatotoxicity | 0.428 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.681 |
| FDAMDD | 0.793 | Skin Sensitization | 0.782 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.685 | IGC50 | 2.746 |
| LC50FM | -6.655 | LC50DM | -7.916 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.447 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.925 | NR-Aromatase | 0.032 |
| NR-ER | 0.674 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.51 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.739 | SR-HSE | 0.159 |
| SR-MMP | 0.124 | SR-p53 | 0.743 |
Similar covalent drugs
No similar covalent drugs found for this compound.