Compound information
- Natural Products
- ZC2609616
- Molecular Formula
- C22H24N4O2
- Molecular Weight
- 376.189926008 g/mol
- Structure
-
- IUPAC Name
- N-[3-(4,5-dimethyloxazol-2-yl)phenyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C22H24N4O2/c1-16-17(2)28-21(23-16)18-7-6-8-19(15-18)24-22(27)26-13-11-25(12-14-26)20-9-4-3-5-10-20/h3-10,15H,11-14H2,1-2H3,(H,24,27)
- InChI Key
- MLHANJHYMHGCMT-UHFFFAOYSA-N
- SMILES
- Cc1nc(-c2cccc(NC(=O)N3CCN(c4ccccc4)CC3)c2)oc1C
- Source
- ZINC000056730310
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.61 Å2 | LogP | 3.779 |
| LogS | -5.312 | LogD | 4.094 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.985 | Pgp substrate | 0.983 |
| HIA | 0.972 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.843 |
| MDCK | -5.354 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.043 | PPB | 98.935 |
| VD | 0.914 | Fu | 1.677 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.518 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.318 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.738 |
| CYP2C9 substrate | 0.565 | CYP2D6 inhibitor | 0.148 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.62 |
| CYP3A4 inhibitor | 0.827 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.608 | CL | 5.4 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.744 | Hepatotoxicity | 0.731 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.328 |
| FDAMDD | 0.583 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.922 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.543 | IGC50 | 3.723 |
| LC50FM | 2.583 | LC50DM | -5.021 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.705 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.853 | NR-Aromatase | 0.04 |
| NR-ER | 0.758 | NR-ER-LBD | 0.415 |
| NR-PPAR-gamma | 0.506 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.69 | SR-HSE | 0.119 |
| SR-MMP | 0.196 | SR-p53 | 0.521 |
Similar covalent drugs
No similar covalent drugs found for this compound.