Compound information
- Natural Products
- ZC1452823
- Molecular Formula
- C19H23FN6O
- Molecular Weight
- 370.191737576 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23FN6O/c20-15-4-3-5-16(14-15)22-19(27)26-12-10-24(11-13-26)17-6-7-21-18(23-17)25-8-1-2-9-25/h3-7,14H,1-2,8-13H2,(H,22,27)
- InChI Key
- UWUREKWIXYYHMA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ccnc(N3CCCC3)n2)CC1
- Source
- ZINC000072446904
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 | 3.89 |
| LogS | -4.63 | LogD | 3.374 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.613 | Pgp substrate | 0.967 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.984 | Caco-2 | -4.794 |
| MDCK | -5.385 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.2 | PPB | 98.157 |
| VD | 0.779 | Fu | 1.536 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.787 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.342 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.723 |
| CYP2C9 substrate | 0.121 | CYP2D6 inhibitor | 0.38 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.557 |
| CYP3A4 inhibitor | 0.398 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.468 | CL | 3.362 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.935 | Hepatotoxicity | 0.891 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.311 |
| FDAMDD | 0.654 | Skin Sensitization | 0.663 |
| Carcinogenicity | 0.834 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.341 | IGC50 | 2.735 |
| LC50FM | -9.729 | LC50DM | -5.045 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.617 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.715 | NR-Aromatase | 0.036 |
| NR-ER | 0.602 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.083 |
| SR-MMP | 0.078 | SR-p53 | 0.604 |
Similar covalent drugs
No similar covalent drugs found for this compound.