Compound information
- Natural Products
- ZC2443759
- Molecular Formula
- C17H15N3O2S
- Molecular Weight
- 325.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(3-methoxyphenyl)-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C17H15N3O2S/c1-22-14-9-5-8-13(10-14)19-16(21)20-17-18-11-15(23-17)12-6-3-2-4-7-12/h2-11H,1H3,(H2,18,19,20,21)
- InChI Key
- PTECRYPEILTWRD-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)Nc2ncc(-c3ccccc3)s2)c1
- Source
- ZINC000033996900
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.185 |
| LogS | -4.82 | LogD | 4.459 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.214 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.561 | Caco-2 | -4.677 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 100.278 |
| VD | 0.934 | Fu | 1.934 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.361 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.981 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.782 | CYP2C9 inhibitor | 0.907 |
| CYP2C9 substrate | 0.963 | CYP2D6 inhibitor | 0.959 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.734 |
| CYP3A4 inhibitor | 0.933 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 9.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.663 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.31 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.739 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.621 | IGC50 | 3.668 |
| LC50FM | 5.616 | LC50DM | 5.206 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.783 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.987 | NR-Aromatase | 0.042 |
| NR-ER | 0.869 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.69 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.8 | SR-HSE | 0.091 |
| SR-MMP | 0.953 | SR-p53 | 0.773 |
Similar covalent drugs
No similar covalent drugs found for this compound.