Compound information
- Natural Products
- ZC2404833
- Molecular Formula
- C23H25N5O3
- Molecular Weight
- 419.19573966 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(2-methyl-6-phenoxy-pyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H25N5O3/c1-17-24-21(16-22(25-17)31-20-6-4-3-5-7-20)27-12-14-28(15-13-27)23(29)26-18-8-10-19(30-2)11-9-18/h3-11,16H,12-15H2,1-2H3,(H,26,29)
- InChI Key
- KQYFJNFGJTZEQU-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3cc(Oc4ccccc4)nc(C)n3)CC2)cc1
- Source
- ZINC000012224277
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.82 Å2 | LogP | 3.835 |
| LogS | -5.235 | LogD | 3.686 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.236 | Pgp substrate | 0.801 |
| HIA | 0.965 | F20 % | 0.97 |
| F30 % | 0.825 | Caco-2 | -4.889 |
| MDCK | -5.342 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 99.386 |
| VD | 1.078 | Fu | 1.786 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.862 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.25 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.942 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.9 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.339 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.591 |
| CYP3A4 inhibitor | 0.396 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 5.883 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.707 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.354 |
| FDAMDD | 0.66 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.957 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.398 | IGC50 | 3.73 |
| LC50FM | 0.639 | LC50DM | -6.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.588 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.729 | NR-Aromatase | 0.035 |
| NR-ER | 0.784 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.316 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.756 | SR-HSE | 0.079 |
| SR-MMP | 0.112 | SR-p53 | 0.571 |
Similar covalent drugs
No similar covalent drugs found for this compound.