Compound information
- Natural Products
- ZC2243762
- Molecular Formula
- C18H17FN4OS
- Molecular Weight
- 356.110710384 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzothiazol-2-yl)-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17FN4OS/c19-13-4-3-5-14(12-13)20-17(24)22-8-10-23(11-9-22)18-21-15-6-1-2-7-16(15)25-18/h1-7,12H,8-11H2,(H,20,24)
- InChI Key
- GHNAINZTKZEGPI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2nc3ccccc3s2)CC1
- Source
- ZINC000006809386
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 | 3.935 |
| LogS | -5.372 | LogD | 4.243 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.833 | Pgp substrate | 0.276 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.642 |
| MDCK | -4.942 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 99.241 |
| VD | 1.621 | Fu | 1.843 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.963 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.849 | CYP2C9 inhibitor | 0.729 |
| CYP2C9 substrate | 0.945 | CYP2D6 inhibitor | 0.439 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.799 |
| CYP3A4 inhibitor | 0.508 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.5 | CL | 2.652 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.896 | Hepatotoxicity | 0.823 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.126 |
| FDAMDD | 0.423 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.992 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 3.381 |
| LC50FM | -2.972 | LC50DM | -5.345 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.69 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.968 | NR-Aromatase | 0.036 |
| NR-ER | 0.732 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.704 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.841 | SR-HSE | 0.136 |
| SR-MMP | 0.852 | SR-p53 | 0.811 |
Similar covalent drugs
No similar covalent drugs found for this compound.