Compound information
- Natural Products
- ZC555197
- Molecular Formula
- C19H23FN6O2
- Molecular Weight
- 386.186652196 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(6-morpholinopyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23FN6O2/c20-15-2-1-3-16(12-15)23-19(27)26-6-4-24(5-7-26)17-13-18(22-14-21-17)25-8-10-28-11-9-25/h1-3,12-14H,4-11H2,(H,23,27)
- InChI Key
- PXKQTYJTXRODDS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1
- Source
- ZINC000038528104
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.83 Å2 | LogP | 2.608 |
| LogS | -4.526 | LogD | 2.98 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.712 | Pgp substrate | 0.982 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.798 |
| MDCK | -5.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.098 | PPB | 97.645 |
| VD | 0.928 | Fu | 1.193 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.14 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.323 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.472 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.353 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.261 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.487 |
| CYP3A4 inhibitor | 0.122 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.608 | CL | 4.48 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.696 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.694 |
| FDAMDD | 0.605 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.754 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.297 | IGC50 | 2.321 |
| LC50FM | -14.119 | LC50DM | -7.827 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.632 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.716 | NR-Aromatase | 0.024 |
| NR-ER | 0.634 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.231 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.079 |
| SR-MMP | 0.025 | SR-p53 | 0.543 |
Similar covalent drugs
No similar covalent drugs found for this compound.