Compound information
- Natural Products
- ZC2612007
- Molecular Formula
- C20H22N4O2S
- Molecular Weight
- 382.146346944 g/mol
- Structure
-
- IUPAC Name
- 4-(6-ethoxy-1,3-benzothiazol-2-yl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22N4O2S/c1-2-26-16-8-9-17-18(14-16)27-20(22-17)24-12-10-23(11-13-24)19(25)21-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H,21,25)
- InChI Key
- SYLGDSCAZKRMDC-UHFFFAOYSA-N
- SMILES
- CCOc1ccc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)sc2c1
- Source
- ZINC000038550695
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 4.08 |
| LogS | -5.808 | LogD | 4.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.148 | Pgp substrate | 0.412 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.96 | Caco-2 | -4.665 |
| MDCK | -4.645 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 99.398 |
| VD | 1.016 | Fu | 1.678 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.833 | CYP1A2 substrate | 0.83 |
| CYP2A6 substrate | 0.443 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.898 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.285 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.722 |
| CYP3A4 inhibitor | 0.496 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.528 | CL | 3.166 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.895 | Hepatotoxicity | 0.491 |
| Mutagenicity | 0.065 | Rat Oral Acute Toxicity | 0.171 |
| FDAMDD | 0.491 | Skin Sensitization | 0.639 |
| Carcinogenicity | 0.991 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.561 | IGC50 | 3.787 |
| LC50FM | -0.134 | LC50DM | -5.973 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.797 | NR-AR-LBD | 0.424 |
| NR-AhR | 0.956 | NR-Aromatase | 0.052 |
| NR-ER | 0.763 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.734 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.88 | SR-HSE | 0.271 |
| SR-MMP | 0.883 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.