Compound information
- Natural Products
- ZC1751732
- Molecular Formula
- C15H17N3O3S
- Molecular Weight
- 319.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-2-yl]-3-isopropyl-urea
- InChI
- InChI=1S/C15H17N3O3S/c1-9(2)16-14(19)18-15-17-11(8-22-15)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19)
- InChI Key
- AHJKNVODHVBRFO-UHFFFAOYSA-N
- SMILES
- CC(C)NC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
- Source
- ZINC000038550443
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| 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 | 3.073 |
| LogS | -4.386 | LogD | 3.866 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.013 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.195 | Caco-2 | -4.643 |
| MDCK | -4.802 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.074 | PPB | 97.586 |
| VD | 1.236 | Fu | 1.341 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.402 | CYP2B6 substrate | 0.764 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.783 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.48 |
| CYP3A4 inhibitor | 0.611 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.258 | CL | 10.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.153 |
| Mutagenicity | 0.117 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.149 | Skin Sensitization | 0.489 |
| Carcinogenicity | 0.207 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.854 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.473 | IGC50 | 2.546 |
| LC50FM | 4.595 | LC50DM | 4.778 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.641 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.921 | NR-Aromatase | 0.037 |
| NR-ER | 0.643 | NR-ER-LBD | 0.485 |
| NR-PPAR-gamma | 0.703 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.725 | SR-HSE | 0.21 |
| SR-MMP | 0.888 | SR-p53 | 0.515 |
Similar covalent drugs
No similar covalent drugs found for this compound.