Compound information
- Natural Products
- ZC3131240
- Molecular Formula
- C21H19N3O3S
- Molecular Weight
- 393.114712468 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzodioxol-5-yl)-3-(4-tetralin-6-ylthiazol-2-yl)urea
- InChI
- InChI=1S/C21H19N3O3S/c25-20(22-16-7-8-18-19(10-16)27-12-26-18)24-21-23-17(11-28-21)15-6-5-13-3-1-2-4-14(13)9-15/h5-11H,1-4,12H2,(H2,22,23,24,25)
- InChI Key
- VFLLNJOWRNVDLP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc2c(c1)OCO2)Nc1nc(-c2ccc3c(c2)CCCC3)cs1
- Source
- ZINC000038550515
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 5.553 |
| LogS | -6.025 | LogD | 4.906 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.64 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.531 | Caco-2 | -5.275 |
| MDCK | -4.762 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 99.004 |
| VD | 1.271 | Fu | 1.651 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.895 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.348 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.674 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.961 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.554 |
| CYP3A4 inhibitor | 0.968 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.268 | CL | 13.568 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.352 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.899 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.489 | Skin Sensitization | 0.95 |
| Carcinogenicity | 0.547 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.384 | IGC50 | 4.333 |
| LC50FM | 4.509 | LC50DM | 6.42 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.892 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.971 | NR-Aromatase | 0.083 |
| NR-ER | 0.875 | NR-ER-LBD | 0.754 |
| NR-PPAR-gamma | 0.853 | SR-ARE | 0.93 |
| SR-ATAD5 | 0.888 | SR-HSE | 0.637 |
| SR-MMP | 0.954 | SR-p53 | 0.898 |
Similar covalent drugs
No similar covalent drugs found for this compound.