Compound information
- Natural Products
- ZC1165323
- Molecular Formula
- C12H15N3O2S
- Molecular Weight
- 265.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-propyl-urea
- InChI
- InChI=1S/C12H15N3O2S/c1-3-6-13-11(16)15-12-14-9-5-4-8(17-2)7-10(9)18-12/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
- InChI Key
- HQFZYRCVNYAHHD-UHFFFAOYSA-N
- SMILES
- CCCNC(=O)Nc1nc2ccc(OC)cc2s1
- Source
- ZINC000006702557
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 3.008 |
| LogS | -4.222 | LogD | 3.288 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.184 |
| HIA | 0.956 | F20 % | 0.985 |
| F30 % | 0.123 | Caco-2 | -4.76 |
| MDCK | -4.729 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.298 | PPB | 97.155 |
| VD | 0.956 | Fu | 1.29 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.821 |
| CYP2C19 inhibitor | 0.94 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.451 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.226 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.203 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 9.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.131 | Hepatotoxicity | 0.249 |
| Mutagenicity | 0.063 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.212 | Skin Sensitization | 0.687 |
| Carcinogenicity | 0.263 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.817 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.618 | IGC50 | 2.872 |
| LC50FM | 4.279 | LC50DM | 4.862 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.563 | NR-AR-LBD | 0.341 |
| NR-AhR | 0.985 | NR-Aromatase | 0.037 |
| NR-ER | 0.648 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.536 | SR-ARE | 0.517 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.097 |
| SR-MMP | 0.902 | SR-p53 | 0.722 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.