Compound information
- Natural Products
- ZC414999
- Molecular Formula
- C16H18N4O3
- Molecular Weight
- 314.137890436 g/mol
- Structure
-
- IUPAC Name
- N-isoxazol-3-yl-4-(2-phenylacetyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18N4O3/c21-15(12-13-4-2-1-3-5-13)19-7-9-20(10-8-19)16(22)17-14-6-11-23-18-14/h1-6,11H,7-10,12H2,(H,17,18,22)
- InChI Key
- PJEMAGDCCIOHAT-UHFFFAOYSA-N
- SMILES
- O=C(Cc1ccccc1)N1CCN(C(=O)Nc2ccon2)CC1
- Source
- ZINC000183488281
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.68 Å2 | LogP | 1.231 |
| LogS | -2.552 | LogD | 1.3 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.977 |
| HIA | 0.904 | F20 % | 0.973 |
| F30 % | 0.162 | Caco-2 | -4.663 |
| MDCK | -5.327 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.452 | PPB | 53.643 |
| VD | 0.542 | Fu | 0.442 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.551 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.662 |
| CYP2C9 substrate | 0.231 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.849 | CYP2E1 substrate | 0.466 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.871 | CL | 4.489 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.781 | Hepatotoxicity | 0.906 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.75 |
| FDAMDD | 0.387 | Skin Sensitization | 0.889 |
| Carcinogenicity | 0.42 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.808 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.036 | IGC50 | 1.901 |
| LC50FM | -6.182 | LC50DM | -5.884 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.243 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.676 | NR-Aromatase | 0.022 |
| NR-ER | 0.437 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.208 | SR-ARE | 0.755 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.111 |
| SR-MMP | 0.009 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.