Compound information
- Natural Products
- ZC1006254
- Molecular Formula
- C18H23FN6O
- Molecular Weight
- 358.191737576 g/mol
- Structure
-
- IUPAC Name
- 4-[6-(dimethylamino)-2-methyl-pyrimidin-4-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H23FN6O/c1-13-20-16(23(2)3)12-17(21-13)24-7-9-25(10-8-24)18(26)22-15-6-4-5-14(19)11-15/h4-6,11-12H,7-10H2,1-3H3,(H,22,26)
- InChI Key
- OBTLDFBKZVVIDT-UHFFFAOYSA-N
- SMILES
- Cc1nc(N(C)C)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
- Source
- ZINC000021795005
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| 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 | 3.042 |
| LogS | -3.632 | LogD | 3.238 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.883 | Pgp substrate | 0.992 |
| HIA | 0.968 | F20 % | 0.958 |
| F30 % | 0.983 | Caco-2 | -4.867 |
| MDCK | -5.593 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.554 | PPB | 95.273 |
| VD | 1.155 | Fu | 1.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.729 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.636 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.919 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.173 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.461 |
| CYP2D6 substrate | 0.931 | CYP2E1 substrate | 0.604 |
| CYP3A4 inhibitor | 0.53 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 5.158 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.726 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.399 |
| FDAMDD | 0.756 | Skin Sensitization | 0.03 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.522 | IGC50 | 2.211 |
| LC50FM | -1.619 | LC50DM | -5.372 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.815 | NR-Aromatase | 0.027 |
| NR-ER | 0.593 | NR-ER-LBD | 0.257 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.777 | SR-HSE | 0.067 |
| SR-MMP | 0.023 | SR-p53 | 0.434 |
Similar covalent drugs
No similar covalent drugs found for this compound.