Compound information
- Natural Products
- ZC890728
- Molecular Formula
- C11H12N3O4PS
- Molecular Weight
- 313.028613494 g/mol
- Structure
-
- IUPAC Name
- [(5-methyl-4-phenyl-thiazol-2-yl)carbamoylamino]phosphonic acid
- InChI
- InChI=1S/C11H12N3O4PS/c1-7-9(8-5-3-2-4-6-8)12-11(20-7)13-10(15)14-19(16,17)18/h2-6H,1H3,(H4,12,13,14,15,16,17,18)
- InChI Key
- OBAQGJMQQYNYMM-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)NP(=O)(O)O)nc1-c1ccccc1
- Source
- ZINC000009319570
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 111.55 Å2 | LogP | 2.28 |
| LogS | -2.055 | LogD | 0.466 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.266 |
| HIA | 0.964 | F20 % | 0.956 |
| F30 % | 0.153 | Caco-2 | -4.612 |
| MDCK | -5.035 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.49 | PPB | 99.703 |
| VD | 0.838 | Fu | 1.822 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.283 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.216 |
| CYP2C9 substrate | 0.373 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.748 | CYP2E1 substrate | 0.157 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.849 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 2.941 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.575 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.253 |
| FDAMDD | 0.257 | Skin Sensitization | 0.873 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.339 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.443 | IGC50 | 2.647 |
| LC50FM | 4.022 | LC50DM | 5.282 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.219 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.025 | NR-Aromatase | 0.057 |
| NR-ER | 0.416 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.369 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.39 | SR-HSE | 0.003 |
| SR-MMP | 0.086 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.