Compound information
- Natural Products
- ZC2260387
- Molecular Formula
- C18H17FN4OS
- Molecular Weight
- 356.110710384 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzothiazol-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17FN4OS/c19-13-5-1-2-6-14(13)20-17(24)22-9-11-23(12-10-22)18-21-15-7-3-4-8-16(15)25-18/h1-8H,9-12H2,(H,20,24)
- InChI Key
- SDERJOAYUUWFDZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1
- Source
- ZINC000035314984
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| 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 | 3.898 |
| LogS | -5.454 | LogD | 3.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.297 | Pgp substrate | 0.348 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.966 | Caco-2 | -4.5 |
| MDCK | -4.8 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 98.994 |
| VD | 1.599 | Fu | 1.734 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.489 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.884 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.798 |
| CYP2C9 substrate | 0.98 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.839 |
| CYP3A4 inhibitor | 0.217 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.554 | CL | 2.225 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.714 | Hepatotoxicity | 0.869 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.503 |
| FDAMDD | 0.367 | Skin Sensitization | 0.928 |
| Carcinogenicity | 0.986 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.788 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 3.458 |
| LC50FM | -1.727 | LC50DM | -6.462 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.678 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.952 | NR-Aromatase | 0.032 |
| NR-ER | 0.707 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.71 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.839 | SR-HSE | 0.161 |
| SR-MMP | 0.807 | SR-p53 | 0.812 |
Similar covalent drugs
No similar covalent drugs found for this compound.