Compound information
- Natural Products
- ZC2590727
- Molecular Formula
- C19H17N3O3S
- Molecular Weight
- 367.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C19H17N3O3S/c1-12(14-7-8-16-17(9-14)25-11-24-16)20-18(23)22-19-21-15(10-26-19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H2,20,21,22,23)/t12-/m1/s1
- InChI Key
- WQSMXNDVDXTEBE-GFCCVEGCSA-N
- SMILES
- C[C@@H](NC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCO2
- Source
- ZINC000084651795
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 4.052 |
| LogS | -4.438 | LogD | 4.756 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.65 | Caco-2 | -4.634 |
| MDCK | -4.798 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.199 | PPB | 98.724 |
| VD | 0.73 | Fu | 1.709 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.865 |
| CYP2A6 substrate | 0.568 | CYP2B6 substrate | 0.798 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.896 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.946 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.801 |
| CYP3A4 inhibitor | 0.988 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.242 | CL | 13.481 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.365 |
| Mutagenicity | 0.102 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.238 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.398 | IGC50 | 3.864 |
| LC50FM | 4.788 | LC50DM | 6.405 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.771 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.973 | NR-Aromatase | 0.03 |
| NR-ER | 0.685 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.564 | SR-ARE | 0.768 |
| SR-ATAD5 | 0.771 | SR-HSE | 0.094 |
| SR-MMP | 0.916 | SR-p53 | 0.354 |
Similar covalent drugs
No similar covalent drugs found for this compound.