Compound information
- Natural Products
- ZC2087391
- Molecular Formula
- C15H13N3OS
- Molecular Weight
- 283.077933036 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-benzyl-urea
- InChI
- InChI=1S/C15H13N3OS/c19-14(16-10-11-6-2-1-3-7-11)18-15-17-12-8-4-5-9-13(12)20-15/h1-9H,10H2,(H2,16,17,18,19)
- InChI Key
- OEGNLECGUZPYNQ-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccccc1)Nc1nc2ccccc2s1
- Source
- ZINC000006228390
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 3.412 |
| LogS | -4.443 | LogD | 4.201 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.029 |
| HIA | 0.953 | F20 % | 0.989 |
| F30 % | 0.071 | Caco-2 | -4.569 |
| MDCK | -4.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.381 | PPB | 97.536 |
| VD | 0.637 | Fu | 1.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.875 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.802 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.895 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.192 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.86 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.497 | CL | 7.322 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.806 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.109 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.119 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.264 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.688 | IGC50 | 3.408 |
| LC50FM | 4.127 | LC50DM | 3.961 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.563 | NR-AR-LBD | 0.336 |
| NR-AhR | 0.991 | NR-Aromatase | 0.039 |
| NR-ER | 0.731 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.521 | SR-ARE | 0.789 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.103 |
| SR-MMP | 0.949 | SR-p53 | 0.651 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.