Compound information
- Natural Products
- ZC2199378
- Molecular Formula
- C17H17N3O2S
- Molecular Weight
- 327.104147784 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
- InChI
- InChI=1S/C17H17N3O2S/c1-22-13-8-6-12(7-9-13)10-11-18-16(21)20-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3,(H2,18,19,20,21)
- InChI Key
- BTIWEFQWZIDKAK-UHFFFAOYSA-N
- SMILES
- COc1ccc(CCNC(=O)Nc2nc3ccccc3s2)cc1
- Source
- ZINC000010037235
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| 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 | 3.635 |
| LogS | -4.659 | LogD | 4.291 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.766 | Pgp substrate | 0.082 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.186 | Caco-2 | -4.651 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.128 | PPB | 98.504 |
| VD | 0.731 | Fu | 1.852 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.846 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.798 |
| CYP2C19 inhibitor | 0.915 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.831 | CYP2C9 inhibitor | 0.931 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.929 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.692 |
| CYP3A4 inhibitor | 0.851 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.357 | CL | 8.822 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.27 | Hepatotoxicity | 0.365 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.279 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.168 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.669 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.35 | IGC50 | 3.582 |
| LC50FM | 4.392 | LC50DM | 4.692 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.553 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.988 | NR-Aromatase | 0.032 |
| NR-ER | 0.755 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.551 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.771 | SR-HSE | 0.083 |
| SR-MMP | 0.884 | SR-p53 | 0.711 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.