Compound information
- Natural Products
- ZC889961
- Molecular Formula
- C15H19FN4OS
- Molecular Weight
- 322.126360448 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[(5R)-5-methyl-4,5-dihydrothiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H19FN4OS/c1-11-10-17-15(22-11)20-7-5-19(6-8-20)14(21)18-13-4-2-3-12(16)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,18,21)/t11-/m1/s1
- InChI Key
- BPDQXURWTDZKBY-LLVKDONJSA-N
- SMILES
- C[C@@H]1CN=C(N2CCN(C(=O)Nc3cccc(F)c3)CC2)S1
- Source
- ZINC000080779789
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.94 Å2 | LogP | 2.593 |
| LogS | -3.349 | LogD | 2.216 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.485 | Pgp substrate | 0.484 |
| HIA | 0.972 | F20 % | 0.993 |
| F30 % | 0.964 | Caco-2 | -4.927 |
| MDCK | -5.312 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.131 | PPB | 76.494 |
| VD | 1.03 | Fu | 0.484 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.115 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.709 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.759 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.398 |
| CYP2C9 substrate | 0.783 | CYP2D6 inhibitor | 0.248 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.793 | CL | 6.183 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.728 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.834 |
| FDAMDD | 0.519 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.933 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.115 | IGC50 | 2.227 |
| LC50FM | -3.383 | LC50DM | -3.024 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.4 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.35 | NR-Aromatase | 0.028 |
| NR-ER | 0.443 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.475 |
| SR-ATAD5 | 0.437 | SR-HSE | 0.112 |
| SR-MMP | 0.018 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.