Compound information
- Natural Products
- ZC2377568
- Molecular Formula
- C18H16N2O2S
- Molecular Weight
- 324.093248752 g/mol
- Structure
-
- IUPAC Name
- N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H16N2O2S/c1-3-17(21)19-13-7-5-12(6-8-13)18-20-15-10-9-14(22-4-2)11-16(15)23-18/h3,5-11H,1,4H2,2H3,(H,19,21)
- InChI Key
- KAQBKTJGMGKUOT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2nc3ccc(OCC)cc3s2)cc1
- Source
- ZINC001875363396
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 4.331 |
| LogS | -5.54 | LogD | 3.747 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.079 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.764 | Caco-2 | -4.671 |
| MDCK | -4.995 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 98.817 |
| VD | 0.67 | Fu | 1.505 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.604 | CYP1A2 substrate | 0.856 |
| CYP2A6 substrate | 0.461 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.915 | CYP2C19 substrate | 0.863 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.711 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.748 |
| CYP3A4 inhibitor | 0.43 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.307 | CL | 6.367 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.379 | Hepatotoxicity | 0.684 |
| Mutagenicity | 0.617 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.466 | Skin Sensitization | 0.79 |
| Carcinogenicity | 0.758 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.101 | Respiratory Toxicity | 0.574 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.017 | IGC50 | 4.498 |
| LC50FM | 5.335 | LC50DM | 5.547 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.761 | NR-AR-LBD | 0.896 |
| NR-AhR | 0.982 | NR-Aromatase | 0.771 |
| NR-ER | 0.861 | NR-ER-LBD | 0.775 |
| NR-PPAR-gamma | 0.977 | SR-ARE | 0.943 |
| SR-ATAD5 | 0.945 | SR-HSE | 0.883 |
| SR-MMP | 0.937 | SR-p53 | 0.954 |
Similar covalent drugs
No similar covalent drugs found for this compound.