Compound information
- Natural Products
- ZC893785
- Molecular Formula
- C15H19FN4OS
- Molecular Weight
- 322.126360448 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[(5S)-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-/m0/s1
- InChI Key
- BPDQXURWTDZKBY-NSHDSACASA-N
- SMILES
- C[C@H]1CN=C(N2CCN(C(=O)Nc3cccc(F)c3)CC2)S1
- Source
- ZINC000080779791
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 | 2.613 |
| LogS | -3.445 | LogD | 2.502 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.779 | Pgp substrate | 0.051 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.969 | Caco-2 | -4.945 |
| MDCK | -5.269 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.69 | PPB | 68.219 |
| VD | 1.099 | Fu | 0.529 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.735 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.537 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.489 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.155 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.794 | CL | 7.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.738 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.836 |
| FDAMDD | 0.545 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.98 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.036 | IGC50 | 2.291 |
| LC50FM | -4.004 | LC50DM | -4.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.316 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.253 | NR-Aromatase | 0.024 |
| NR-ER | 0.437 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.397 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.116 |
| SR-MMP | 0.011 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.