Compound information
- Natural Products
- ZC793974
- Molecular Formula
- C13H15N3O2S
- Molecular Weight
- 277.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R)-2-hydroxy-1-methyl-ethyl]-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C13H15N3O2S/c1-9(8-17)15-12(18)16-13-14-7-11(19-13)10-5-3-2-4-6-10/h2-7,9,17H,8H2,1H3,(H2,14,15,16,18)/t9-/m1/s1
- InChI Key
- YHZCBIMZCNJHOT-SECBINFHSA-N
- SMILES
- C[C@H](CO)NC(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000043636223
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 2.455 |
| LogS | -3.534 | LogD | 3.012 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.099 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.914 | Caco-2 | -4.857 |
| MDCK | -4.968 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 93.251 |
| VD | 1.023 | Fu | 1.32 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.705 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.475 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.55 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.864 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.274 | CL | 7.269 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.162 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.167 | Skin Sensitization | 0.802 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.735 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.23 | IGC50 | 2.385 |
| LC50FM | 2.819 | LC50DM | 3.622 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.895 | NR-Aromatase | 0.04 |
| NR-ER | 0.351 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.462 | SR-ARE | 0.127 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.058 |
| SR-MMP | 0.235 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.