Compound information
- Natural Products
- ZC1672415
- Molecular Formula
- C15H17N3O3S
- Molecular Weight
- 319.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-allyl-3-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C15H17N3O3S/c1-4-7-16-14(19)18-15-17-12(9-22-15)11-8-10(20-2)5-6-13(11)21-3/h4-6,8-9H,1,7H2,2-3H3,(H2,16,17,18,19)
- InChI Key
- PQZGJRRGQBVUKK-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1
- Source
- ZINC000038550489
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 3.181 |
| LogS | -4.252 | LogD | 3.53 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.014 |
| HIA | 0.953 | F20 % | 0.983 |
| F30 % | 0.583 | Caco-2 | -4.733 |
| MDCK | -4.949 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.297 | PPB | 93.693 |
| VD | 1.349 | Fu | 1.382 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.604 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.396 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.831 |
| CYP3A4 inhibitor | 0.944 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.702 | CL | 9.791 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.205 | Hepatotoxicity | 0.738 |
| Mutagenicity | 0.599 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.622 | Skin Sensitization | 0.924 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.906 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.662 | IGC50 | 3.051 |
| LC50FM | 5.142 | LC50DM | 5.694 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.742 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.967 | NR-Aromatase | 0.032 |
| NR-ER | 0.753 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.486 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.078 |
| SR-MMP | 0.881 | SR-p53 | 0.63 |
Similar covalent drugs
No similar covalent drugs found for this compound.