Compound information
- Natural Products
- ZC283923
- Molecular Formula
- C10H13N3OS
- Molecular Weight
- 223.077933036 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)thiomorpholine-4-carboxamide
- InChI
- InChI=1S/C10H13N3OS/c14-10(13-4-6-15-7-5-13)12-9-2-1-3-11-8-9/h1-3,8H,4-7H2,(H,12,14)
- InChI Key
- FQYFHFSVXSDDKG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCSCC1
- Source
- ZINC000040554873
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 1.163 |
| LogS | -2.024 | LogD | 0.914 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.041 |
| HIA | 0.953 | F20 % | 0.991 |
| F30 % | 0.63 | Caco-2 | -4.608 |
| MDCK | -5.28 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.903 | PPB | 57.966 |
| VD | 0.688 | Fu | 0.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.562 | CYP1A2 substrate | 0.536 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.684 |
| CYP2C8 substrate | 0.58 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.092 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.729 | CYP2E1 substrate | 0.95 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.894 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.905 | CL | 10.272 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.109 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.28 |
| FDAMDD | 0.164 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.909 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.265 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.644 | IGC50 | 1.979 |
| LC50FM | 2.312 | LC50DM | 0.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.714 | NR-Aromatase | 0.137 |
| NR-ER | 0.434 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.532 |
| SR-ATAD5 | 0.494 | SR-HSE | 0.147 |
| SR-MMP | 0.025 | SR-p53 | 0.196 |
Similar covalent drugs
No similar covalent drugs found for this compound.