Compound information
- Natural Products
- ZC1436867
- Molecular Formula
- C19H23FN6O
- Molecular Weight
- 370.191737576 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23FN6O/c20-15-5-1-2-6-16(15)22-19(27)26-13-11-24(12-14-26)17-7-8-21-18(23-17)25-9-3-4-10-25/h1-2,5-8H,3-4,9-14H2,(H,22,27)
- InChI Key
- UUOQGTHZGCOPEM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ccnc(N3CCCC3)n2)CC1
- Source
- ZINC000072437503
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 3.859 |
| LogS | -4.81 | LogD | 3.028 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.189 | Pgp substrate | 0.978 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.63 |
| MDCK | -5.124 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 96.154 |
| VD | 0.492 | Fu | 1.473 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.302 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.673 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.664 |
| CYP2C9 substrate | 0.794 | CYP2D6 inhibitor | 0.052 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.686 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 3.13 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.902 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.582 |
| FDAMDD | 0.613 | Skin Sensitization | 0.593 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.298 | IGC50 | 2.685 |
| LC50FM | -8.567 | LC50DM | -6.708 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.622 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.687 | NR-Aromatase | 0.031 |
| NR-ER | 0.58 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.275 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.686 | SR-HSE | 0.087 |
| SR-MMP | 0.051 | SR-p53 | 0.607 |
Similar covalent drugs
No similar covalent drugs found for this compound.