Compound information
- Natural Products
- ZC1744909
- Molecular Formula
- C15H17N3O2S
- Molecular Weight
- 303.104147784 g/mol
- Structure
-
- IUPAC Name
- 1-(5-phenylthiazol-2-yl)-3-tetrahydropyran-4-yl-urea
- InChI
- InChI=1S/C15H17N3O2S/c19-14(17-12-6-8-20-9-7-12)18-15-16-10-13(21-15)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H2,16,17,18,19)
- InChI Key
- ULMOWLZERPOWMX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ncc(-c2ccccc2)s1)NC1CCOCC1
- Source
- ZINC000079648194
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 2.792 |
| LogS | -3.787 | LogD | 3.407 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.15 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.73 | Caco-2 | -4.674 |
| MDCK | -4.95 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.056 | PPB | 94.036 |
| VD | 0.829 | Fu | 1.058 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.548 |
| CYP2A6 substrate | 0.609 | CYP2B6 substrate | 0.8 |
| CYP2C19 inhibitor | 0.874 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.567 | CYP2C9 inhibitor | 0.724 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.742 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.845 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.12 | CL | 6.14 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.053 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.105 | Skin Sensitization | 0.642 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.448 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.051 | IGC50 | 2.536 |
| LC50FM | 3.717 | LC50DM | 3.562 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.724 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.95 | NR-Aromatase | 0.037 |
| NR-ER | 0.605 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.64 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.705 | SR-HSE | 0.111 |
| SR-MMP | 0.486 | SR-p53 | 0.479 |
Similar covalent drugs
No similar covalent drugs found for this compound.