Compound information
- Natural Products
- ZC574081
- Molecular Formula
- C17H22N4O4
- Molecular Weight
- 346.164105184 g/mol
- Structure
-
- IUPAC Name
- 4-(3-methoxypropanoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H22N4O4/c1-12-18-14-11-13(3-4-15(14)25-12)19-17(23)21-8-6-20(7-9-21)16(22)5-10-24-2/h3-4,11H,5-10H2,1-2H3,(H,19,23)
- InChI Key
- YXACHGVOEAGVLJ-UHFFFAOYSA-N
- SMILES
- COCCC(=O)N1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1
- Source
- ZINC000242317066
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.91 Å2 | LogP | 0.64 |
| LogS | -1.722 | LogD | 1.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.965 | Pgp substrate | 0.997 |
| HIA | 0.963 | F20 % | 0.942 |
| F30 % | 0.843 | Caco-2 | -4.654 |
| MDCK | -5.22 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.265 | PPB | 29.854 |
| VD | 0.95 | Fu | 0.393 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.705 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.333 |
| CYP2C9 substrate | 0.443 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.662 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.615 | CL | 3.744 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.309 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.303 |
| FDAMDD | 0.763 | Skin Sensitization | 0.055 |
| Carcinogenicity | 0.686 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.086 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.467 | IGC50 | 1.639 |
| LC50FM | -11.121 | LC50DM | -7.75 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.328 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.838 | NR-Aromatase | 0.023 |
| NR-ER | 0.457 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.202 | SR-ARE | 0.753 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.097 |
| SR-MMP | 0.01 | SR-p53 | 0.311 |
Similar covalent drugs
No similar covalent drugs found for this compound.