Compound information
- Natural Products
- ZC1244574
- Molecular Formula
- C14H15FN4OS
- Molecular Weight
- 306.09506032 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-thiazol-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C14H15FN4OS/c15-11-2-1-3-12(10-11)17-13(20)18-5-7-19(8-6-18)14-16-4-9-21-14/h1-4,9-10H,5-8H2,(H,17,20)
- InChI Key
- YOEDSBJDWCRERY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2nccs2)CC1
- Source
- ZINC000043155554
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.582 |
| LogS | -3.705 | LogD | 3.221 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.476 | Pgp substrate | 0.668 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.982 | Caco-2 | -4.768 |
| MDCK | -4.949 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.142 | PPB | 97.823 |
| VD | 0.863 | Fu | 1.489 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.847 |
| CYP2C9 substrate | 0.935 | CYP2D6 inhibitor | 0.774 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.528 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.579 | CL | 2.357 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.528 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.284 |
| FDAMDD | 0.328 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.977 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.231 | IGC50 | 2.206 |
| LC50FM | -1.352 | LC50DM | -4.182 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.783 | NR-Aromatase | 0.026 |
| NR-ER | 0.649 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.322 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.691 | SR-HSE | 0.125 |
| SR-MMP | 0.109 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.