Compound information
- Natural Products
- ZC2246497
- Molecular Formula
- C18H19N3O4S
- Molecular Weight
- 373.109627088 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
- InChI
- InChI=1S/C18H19N3O4S/c1-23-13-8-11(9-14(24-2)16(13)25-3)10-19-17(22)21-18-20-12-6-4-5-7-15(12)26-18/h4-9H,10H2,1-3H3,(H2,19,20,21,22)
- InChI Key
- NQSAXXRZVXXIQL-UHFFFAOYSA-N
- SMILES
- COc1cc(CNC(=O)Nc2nc3ccccc3s2)cc(OC)c1OC
- Source
- ZINC000010280214
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.71 Å2 | LogP | 2.805 |
| LogS | -4.439 | LogD | 3.049 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.727 | Pgp substrate | 0.021 |
| HIA | 0.966 | F20 % | 0.987 |
| F30 % | 0.371 | Caco-2 | -4.562 |
| MDCK | -5.186 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.266 | PPB | 101.124 |
| VD | 0.646 | Fu | 1.531 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.826 |
| CYP2A6 substrate | 0.587 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.855 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.726 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.154 |
| CYP2D6 substrate | 0.684 | CYP2E1 substrate | 0.743 |
| CYP3A4 inhibitor | 0.793 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 7.318 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.2 | Hepatotoxicity | 0.771 |
| Mutagenicity | 0.44 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.134 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.434 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.562 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.149 | IGC50 | 2.842 |
| LC50FM | 3.991 | LC50DM | 5.249 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.389 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.988 | NR-Aromatase | 0.041 |
| NR-ER | 0.484 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.375 | SR-ARE | 0.773 |
| SR-ATAD5 | 0.789 | SR-HSE | 0.073 |
| SR-MMP | 0.9 | SR-p53 | 0.666 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.