Compound information
- Natural Products
- ZC2837774
- Molecular Formula
- C16H15N3O2S2
- Molecular Weight
- 345.06056872 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylsulfanylphenyl)urea
- InChI
- InChI=1S/C16H15N3O2S2/c1-21-11-5-8-13-14(9-11)23-16(18-13)19-15(20)17-10-3-6-12(22-2)7-4-10/h3-9H,1-2H3,(H2,17,18,19,20)
- InChI Key
- QCNALOFINVIIJJ-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3ccc(SC)cc3)sc2c1
- Source
- ZINC000000401871
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.171 |
| LogS | -5.865 | LogD | 4.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.032 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.791 | Caco-2 | -4.929 |
| MDCK | -4.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 98.823 |
| VD | 0.699 | Fu | 2.505 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.858 |
| CYP2A6 substrate | 0.642 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.939 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.608 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.874 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.49 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.401 | CL | 8.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.166 | Hepatotoxicity | 0.86 |
| Mutagenicity | 0.746 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.453 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.353 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.14 | IGC50 | 3.905 |
| LC50FM | 5.031 | LC50DM | 6.023 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.628 | NR-AR-LBD | 0.428 |
| NR-AhR | 0.992 | NR-Aromatase | 0.07 |
| NR-ER | 0.82 | NR-ER-LBD | 0.607 |
| NR-PPAR-gamma | 0.777 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.812 | SR-HSE | 0.157 |
| SR-MMP | 0.977 | SR-p53 | 0.873 |
Similar covalent drugs
No similar covalent drugs found for this compound.