Compound information
- Natural Products
- ZC1199998
- Molecular Formula
- C13H15N3O2S
- Molecular Weight
- 277.08849772 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)thiomorpholine-4-carboxamide
- InChI
- InChI=1S/C13H15N3O2S/c1-9-14-11-8-10(2-3-12(11)18-9)15-13(17)16-4-6-19-7-5-16/h2-3,8H,4-7H2,1H3,(H,15,17)
- InChI Key
- IOLNVVXSKHKIAP-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCSCC3)ccc2o1
- Source
- ZINC000158565212
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.37 Å2 | LogP | 2.3 |
| LogS | -3.532 | LogD | 2.404 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.479 | Pgp substrate | 0.043 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.927 | Caco-2 | -4.667 |
| MDCK | -5.038 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.918 | PPB | 44.544 |
| VD | 1.107 | Fu | 0.702 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.812 | CYP2B6 substrate | 0.783 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.122 |
| CYP2C9 substrate | 0.428 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.766 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.732 | CL | 6.925 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.113 | Hepatotoxicity | 0.738 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.104 |
| FDAMDD | 0.699 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.704 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.809 | IGC50 | 2.726 |
| LC50FM | -0.021 | LC50DM | -1.517 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.296 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.944 | NR-Aromatase | 0.143 |
| NR-ER | 0.636 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.475 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.209 |
| SR-MMP | 0.06 | SR-p53 | 0.789 |
Similar covalent drugs
No similar covalent drugs found for this compound.