Compound information
- Natural Products
- ZC2697010
- Molecular Formula
- C23H25N5O2
- Molecular Weight
- 403.20082504 g/mol
- Structure
-
- IUPAC Name
- 4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C23H25N5O2/c1-17-8-10-20(11-9-17)30-22-16-21(24-18(2)25-22)27-12-14-28(15-13-27)23(29)26-19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3,(H,26,29)
- InChI Key
- QPLWUFFXSJQOGI-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Oc2cc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(C)n2)cc1
- Source
- ZINC000012224300
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 4.299 |
| LogS | -5.551 | LogD | 4.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.938 | Pgp substrate | 0.488 |
| HIA | 0.964 | F20 % | 0.984 |
| F30 % | 0.964 | Caco-2 | -4.917 |
| MDCK | -5.344 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 98.892 |
| VD | 0.938 | Fu | 1.994 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.898 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.34 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.968 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.865 | CYP2C9 inhibitor | 0.842 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.249 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.333 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.509 | CL | 4.855 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.445 | Hepatotoxicity | 0.912 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.355 |
| FDAMDD | 0.683 | Skin Sensitization | 0.942 |
| Carcinogenicity | 0.904 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.447 | IGC50 | 3.757 |
| LC50FM | 3.099 | LC50DM | -6.43 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.766 | NR-Aromatase | 0.037 |
| NR-ER | 0.745 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.294 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.653 | SR-HSE | 0.093 |
| SR-MMP | 0.08 | SR-p53 | 0.233 |
Similar covalent drugs
No similar covalent drugs found for this compound.