Compound information
- Natural Products
- ZC999473
- Molecular Formula
- C18H23FN6O
- Molecular Weight
- 358.191737576 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(dimethylamino)-6-methyl-pyrimidin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H23FN6O/c1-13-11-16(23(2)3)22-17(20-13)24-7-9-25(10-8-24)18(26)21-15-6-4-5-14(19)12-15/h4-6,11-12H,7-10H2,1-3H3,(H,21,26)
- InChI Key
- ADPATWHMAUUQKF-UHFFFAOYSA-N
- SMILES
- Cc1cc(N(C)C)nc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
- Source
- ZINC000032498046
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 | 3.352 |
| LogS | -3.507 | LogD | 3.41 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.946 | Pgp substrate | 0.991 |
| HIA | 0.969 | F20 % | 0.987 |
| F30 % | 0.983 | Caco-2 | -4.865 |
| MDCK | -5.605 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.58 | PPB | 95.484 |
| VD | 1.134 | Fu | 1.618 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.742 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.635 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.854 | CYP2C9 inhibitor | 0.294 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.513 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.514 |
| CYP3A4 inhibitor | 0.509 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.382 | CL | 5.22 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.843 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.293 |
| FDAMDD | 0.701 | Skin Sensitization | 0.34 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.659 | IGC50 | 2.239 |
| LC50FM | 1.271 | LC50DM | -3.624 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.428 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.804 | NR-Aromatase | 0.027 |
| NR-ER | 0.553 | NR-ER-LBD | 0.24 |
| NR-PPAR-gamma | 0.269 | SR-ARE | 0.844 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.061 |
| SR-MMP | 0.015 | SR-p53 | 0.408 |
Similar covalent drugs
No similar covalent drugs found for this compound.