Compound information
- Natural Products
- ZC795532
- Molecular Formula
- C12H16N2O2S
- Molecular Weight
- 252.093248752 g/mol
- Structure
-
- IUPAC Name
- N-(2-methylsulfanylphenyl)morpholine-4-carboxamide
- InChI
- InChI=1S/C12H16N2O2S/c1-17-11-5-3-2-4-10(11)13-12(15)14-6-8-16-9-7-14/h2-5H,6-9H2,1H3,(H,13,15)
- InChI Key
- BRABGHQMSARMDL-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCOCC1
- Source
- ZINC000040023646
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 1.809 |
| LogS | -2.995 | LogD | 2.215 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.749 |
| HIA | 0.902 | F20 % | 0.992 |
| F30 % | 0.693 | Caco-2 | -4.653 |
| MDCK | -5.059 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.703 | PPB | 91.776 |
| VD | 0.745 | Fu | 0.976 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.798 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.185 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.34 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.746 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.393 | CL | 5.559 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.859 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.322 |
| FDAMDD | 0.064 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.941 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.227 | Respiratory Toxicity | 0.056 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.273 | IGC50 | 2.54 |
| LC50FM | 3.103 | LC50DM | 3.67 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.755 | NR-Aromatase | 0.044 |
| NR-ER | 0.447 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.728 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.126 |
| SR-MMP | 0.021 | SR-p53 | 0.287 |
Similar covalent drugs
No similar covalent drugs found for this compound.