Compound information
- Natural Products
- ZC277532
- Molecular Formula
- C9H13N3O2S
- Molecular Weight
- 227.072847656 g/mol
- Structure
-
- IUPAC Name
- N-(5-methylthiazol-2-yl)morpholine-4-carboxamide
- InChI
- InChI=1S/C9H13N3O2S/c1-7-6-10-8(15-7)11-9(13)12-2-4-14-5-3-12/h6H,2-5H2,1H3,(H,10,11,13)
- InChI Key
- OMCKXCHTQXOHHN-UHFFFAOYSA-N
- SMILES
- Cc1cnc(NC(=O)N2CCOCC2)s1
- Source
- ZINC000006504963
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 0.944 |
| LogS | -1.439 | LogD | 1.083 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.085 |
| HIA | 0.954 | F20 % | 0.984 |
| F30 % | 0.478 | Caco-2 | -4.483 |
| MDCK | -4.929 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 84.057 |
| VD | 1.096 | Fu | 0.517 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.148 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.098 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.143 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.901 | CYP2E1 substrate | 0.837 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 4.774 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.241 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.077 | Skin Sensitization | 0.842 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.062 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.037 | IGC50 | 1.692 |
| LC50FM | 2.501 | LC50DM | 1.32 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.904 | NR-Aromatase | 0.031 |
| NR-ER | 0.397 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.215 | SR-ARE | 0.713 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.095 |
| SR-MMP | 0.037 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.