Compound information
- Natural Products
- ZC1693305
- Molecular Formula
- C14H15N3OS
- Molecular Weight
- 273.0935831 g/mol
- Structure
-
- IUPAC Name
- 1-cyclopropyl-3-[4-(p-tolyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C14H15N3OS/c1-9-2-4-10(5-3-9)12-8-19-14(16-12)17-13(18)15-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H2,15,16,17,18)
- InChI Key
- GJVPPJKTCYBWPU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)NC3CC3)n2)cc1
- Source
- ZINC000043372924
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 3.76 |
| LogS | -4.224 | LogD | 4.572 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.258 | Pgp substrate | 0.136 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.919 | Caco-2 | -4.623 |
| MDCK | -4.873 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 93.889 |
| VD | 1.225 | Fu | 1.687 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.797 |
| CYP2C19 inhibitor | 0.858 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.477 |
| CYP2C9 substrate | 0.734 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.933 | CYP2E1 substrate | 0.193 |
| CYP3A4 inhibitor | 0.192 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.156 | CL | 7.225 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.116 | Hepatotoxicity | 0.482 |
| Mutagenicity | 0.14 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.249 | Skin Sensitization | 0.882 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.548 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.122 | IGC50 | 3.192 |
| LC50FM | 4.093 | LC50DM | 4.055 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.69 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.954 | NR-Aromatase | 0.046 |
| NR-ER | 0.689 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.751 | SR-ARE | 0.77 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.112 |
| SR-MMP | 0.931 | SR-p53 | 0.568 |
Similar covalent drugs
No similar covalent drugs found for this compound.