Compound information
- Natural Products
- ZC1437381
- Molecular Formula
- C19H23FN6O
- Molecular Weight
- 370.191737576 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23FN6O/c20-15-4-3-5-16(12-15)23-19(27)26-10-8-25(9-11-26)18-13-17(21-14-22-18)24-6-1-2-7-24/h3-5,12-14H,1-2,6-11H2,(H,23,27)
- InChI Key
- JLWKIZXJWGYNRF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2cc(N3CCCC3)ncn2)CC1
- Source
- ZINC000038528327
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 | 3.891 |
| LogS | -5.108 | LogD | 3.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.618 | Pgp substrate | 0.987 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.985 | Caco-2 | -4.874 |
| MDCK | -5.357 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.359 | PPB | 97.519 |
| VD | 0.764 | Fu | 1.281 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.656 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.333 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.39 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.369 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.474 |
| CYP3A4 inhibitor | 0.343 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.635 | CL | 3.056 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.763 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.399 |
| FDAMDD | 0.636 | Skin Sensitization | 0.128 |
| Carcinogenicity | 0.868 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.479 | IGC50 | 2.749 |
| LC50FM | -12.982 | LC50DM | -5.557 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.726 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.696 | NR-Aromatase | 0.031 |
| NR-ER | 0.623 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.302 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.757 | SR-HSE | 0.086 |
| SR-MMP | 0.114 | SR-p53 | 0.588 |
Similar covalent drugs
No similar covalent drugs found for this compound.