Compound information
- Natural Products
- ZC800111
- Molecular Formula
- C13H15N3O2S
- Molecular Weight
- 277.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-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-/m0/s1
- InChI Key
- YHZCBIMZCNJHOT-VIFPVBQESA-N
- SMILES
- C[C@@H](CO)NC(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000043636221
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 | 2.169 |
| LogS | -3.387 | LogD | 2.887 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.142 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.814 | Caco-2 | -4.822 |
| MDCK | -4.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 95.117 |
| VD | 1.08 | Fu | 1.317 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.85 | CYP2B6 substrate | 0.816 |
| CYP2C19 inhibitor | 0.393 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.51 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.345 | CL | 8.459 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.148 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.122 | Skin Sensitization | 0.752 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.575 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.163 | IGC50 | 2.386 |
| LC50FM | 2.679 | LC50DM | 3.838 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.908 | NR-Aromatase | 0.042 |
| NR-ER | 0.413 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.45 | SR-ARE | 0.343 |
| SR-ATAD5 | 0.611 | SR-HSE | 0.065 |
| SR-MMP | 0.105 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.