Compound information
- Natural Products
- ZC1149747
- Molecular Formula
- C13H11N3OS
- Molecular Weight
- 257.062282972 g/mol
- Structure
-
- IUPAC Name
- N-(2-pyrimidin-2-ylsulfanylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H11N3OS/c1-2-12(17)16-10-6-3-4-7-11(10)18-13-14-8-5-9-15-13/h2-9H,1H2,(H,16,17)
- InChI Key
- SOPGZJBBHYDNNT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1Sc1ncccn1
- Source
- ZINC001356523387
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.88 Å2 | LogP | 2.234 |
| LogS | -3.892 | LogD | 2.325 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.028 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.95 | Caco-2 | -4.816 |
| MDCK | -4.552 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.767 | PPB | 85.189 |
| VD | 0.595 | Fu | 1.246 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.916 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.488 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.189 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.617 | CYP2E1 substrate | 0.685 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.788 | CL | 8.225 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.102 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.209 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.623 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.81 | IGC50 | 2.859 |
| LC50FM | 4.696 | LC50DM | 3.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.398 |
| NR-AhR | 0.84 | NR-Aromatase | 0.085 |
| NR-ER | 0.371 | NR-ER-LBD | 0.443 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.541 |
| SR-MMP | 0.063 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.