Compound information
- Natural Products
- ZC1659344
- Molecular Formula
- C13H15N3O2S
- Molecular Weight
- 277.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-allyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C13H15N3O2S/c1-3-7-14-12(17)16-13-15-10-6-5-9(18-4-2)8-11(10)19-13/h3,5-6,8H,1,4,7H2,2H3,(H2,14,15,16,17)
- InChI Key
- YAODOGMTWKRGAV-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)Nc1nc2ccc(OCC)cc2s1
- Source
- ZINC000002171248
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 3.13 |
| LogS | -4.276 | LogD | 3.45 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.482 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.487 | Caco-2 | -4.749 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.252 | PPB | 67.68 |
| VD | 1.705 | Fu | 1.386 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.852 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.9 |
| CYP2C8 substrate | 0.574 | CYP2C9 inhibitor | 0.447 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.457 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.608 | CL | 10.417 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.287 | Hepatotoxicity | 0.437 |
| Mutagenicity | 0.361 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.256 | Skin Sensitization | 0.93 |
| Carcinogenicity | 0.255 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.91 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.836 | IGC50 | 2.942 |
| LC50FM | 4.583 | LC50DM | 5.262 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.561 | NR-AR-LBD | 0.408 |
| NR-AhR | 0.99 | NR-Aromatase | 0.038 |
| NR-ER | 0.741 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.547 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.097 |
| SR-MMP | 0.87 | SR-p53 | 0.767 |
Similar covalent drugs
No similar covalent drugs found for this compound.