Compound information
- Natural Products
- ZC416869
- Molecular Formula
- C16H18FN5O
- Molecular Weight
- 315.149538416 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-fluorophenyl)methyl]-N-pyrimidin-4-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18FN5O/c17-14-3-1-2-13(10-14)11-21-6-8-22(9-7-21)16(23)20-15-4-5-18-12-19-15/h1-5,10,12H,6-9,11H2,(H,18,19,20,23)
- InChI Key
- RHWMJDFSWRVQJW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncn1)N1CCN(Cc2cccc(F)c2)CC1
- Source
- ZINC000194130720
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.414 |
| LogS | -2.439 | LogD | 2.001 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.92 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.774 |
| MDCK | -4.962 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.941 | PPB | 75.952 |
| VD | 1.626 | Fu | 0.266 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.636 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.604 |
| CYP2C9 substrate | 0.181 | CYP2D6 inhibitor | 0.926 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.898 |
| CYP3A4 inhibitor | 0.433 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.675 | CL | 10.407 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.711 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.676 |
| FDAMDD | 0.522 | Skin Sensitization | 0.834 |
| Carcinogenicity | 0.114 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.417 | IGC50 | 1.967 |
| LC50FM | -3.697 | LC50DM | -1.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.346 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.772 | NR-Aromatase | 0.029 |
| NR-ER | 0.341 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.162 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.089 |
| SR-MMP | 0.01 | SR-p53 | 0.035 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.