Compound information
- Natural Products
- ZC974376
- Molecular Formula
- C17H20FN5O2
- Molecular Weight
- 345.1601031 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20FN5O2/c1-12-19-15(11-16(20-12)25-2)22-6-8-23(9-7-22)17(24)21-14-5-3-4-13(18)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,21,24)
- InChI Key
- KLPGJUJSCWWTIU-UHFFFAOYSA-N
- SMILES
- COc1cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)nc(C)n1
- Source
- ZINC000012223957
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 2.93 |
| LogS | -3.768 | LogD | 3.399 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.954 | Pgp substrate | 0.869 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.982 | Caco-2 | -4.879 |
| MDCK | -5.363 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.525 | PPB | 98.425 |
| VD | 1.111 | Fu | 1.551 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.506 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.485 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.913 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.36 |
| CYP2C9 substrate | 0.6 | CYP2D6 inhibitor | 0.243 |
| CYP2D6 substrate | 0.856 | CYP2E1 substrate | 0.435 |
| CYP3A4 inhibitor | 0.64 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.49 | CL | 5.277 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.867 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.349 |
| FDAMDD | 0.697 | Skin Sensitization | 0.05 |
| Carcinogenicity | 0.982 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.507 | IGC50 | 2.248 |
| LC50FM | -0.791 | LC50DM | -4.532 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.352 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.765 | NR-Aromatase | 0.025 |
| NR-ER | 0.488 | NR-ER-LBD | 0.248 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.605 | SR-HSE | 0.065 |
| SR-MMP | 0.012 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.