Compound information
- Natural Products
- ZC2265815
- Molecular Formula
- C18H17FN4OS
- Molecular Weight
- 356.110710384 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17FN4OS/c19-13-5-7-14(8-6-13)20-17(24)22-9-11-23(12-10-22)18-21-15-3-1-2-4-16(15)25-18/h1-8H,9-12H2,(H,20,24)
- InChI Key
- NIGGSJPHSLPOQK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1
- Source
- ZINC000004100239
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 | -5.356 | LogD | 3.871 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.901 | Pgp substrate | 0.466 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.636 |
| MDCK | -4.912 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 99.447 |
| VD | 1.658 | Fu | 1.831 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.946 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.493 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.899 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.755 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.109 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.825 |
| CYP3A4 inhibitor | 0.19 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.39 | CL | 2.509 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.895 | Hepatotoxicity | 0.764 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.178 |
| FDAMDD | 0.446 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.997 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.438 | IGC50 | 3.499 |
| LC50FM | -5.29 | LC50DM | -6.515 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.71 | NR-AR-LBD | 0.398 |
| NR-AhR | 0.968 | NR-Aromatase | 0.045 |
| NR-ER | 0.728 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.74 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.845 | SR-HSE | 0.175 |
| SR-MMP | 0.895 | SR-p53 | 0.852 |
Similar covalent drugs
No similar covalent drugs found for this compound.