Compound information
- Natural Products
- ZC1451592
- Molecular Formula
- C18H19N3O3S
- Molecular Weight
- 357.114712468 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-hydroxyphenyl)thiazol-2-yl]-1-prop-2-enoyl-piperidine-4-carboxamide
- InChI
- InChI=1S/C18H19N3O3S/c1-2-16(23)21-9-7-13(8-10-21)17(24)20-18-19-15(11-25-18)12-3-5-14(22)6-4-12/h2-6,11,13,22H,1,7-10H2,(H,19,20,24)
- InChI Key
- XJCQOCOYSYSQPS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)CC1
- Source
- ZINC002325882727
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 82.53 Å2 | LogP | 2.476 |
| LogS | -4.008 | LogD | 3.64 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.335 | Pgp substrate | 0.025 |
| HIA | 0.954 | F20 % | 0.908 |
| F30 % | 0.014 | Caco-2 | -4.739 |
| MDCK | -5.158 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.155 | PPB | 79.035 |
| VD | 0.79 | Fu | 1.218 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.534 | CYP2C19 substrate | 0.579 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.823 |
| CYP2C9 substrate | 0.575 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.845 | CYP2E1 substrate | 0.28 |
| CYP3A4 inhibitor | 0.304 | CYP3A4 substrate | 0.892 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.479 | CL | 5.256 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.213 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.095 |
| FDAMDD | 0.14 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.476 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.107 | Respiratory Toxicity | 0.109 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.544 | IGC50 | 3.625 |
| LC50FM | -1.354 | LC50DM | 3.491 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.742 | NR-AR-LBD | 0.862 |
| NR-AhR | 0.741 | NR-Aromatase | 0.058 |
| NR-ER | 0.869 | NR-ER-LBD | 0.893 |
| NR-PPAR-gamma | 0.94 | SR-ARE | 0.944 |
| SR-ATAD5 | 0.921 | SR-HSE | 0.831 |
| SR-MMP | 0.968 | SR-p53 | 0.906 |
Similar covalent drugs
No similar covalent drugs found for this compound.