Compound information
- Natural Products
- ZC2626671
- Molecular Formula
- C18H19N3O3S2
- Molecular Weight
- 389.086783468 g/mol
- Structure
-
- IUPAC Name
- 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
- InChI
- InChI=1S/C18H19N3O3S2/c1-23-14-7-4-11(8-15(14)24-2)10-19-17(22)20-12-5-6-13-16(9-12)26-18(21-13)25-3/h4-9H,10H2,1-3H3,(H2,19,20,22)
- InChI Key
- BEJILCAWOJNZMM-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2ccc3nc(SC)sc3c2)cc1OC
- Source
- ZINC000038671356
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 | 72.48 Å2 | LogP | 3.547 |
| LogS | -5.367 | LogD | 3.716 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.697 |
| HIA | 0.968 | F20 % | 0.987 |
| F30 % | 0.436 | Caco-2 | -5.256 |
| MDCK | -5.232 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.044 | PPB | 99.472 |
| VD | 0.541 | Fu | 1.955 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.844 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.952 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.376 |
| CYP2D6 substrate | 0.89 | CYP2E1 substrate | 0.928 |
| CYP3A4 inhibitor | 0.923 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 9.19 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.169 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.658 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.51 | Skin Sensitization | 0.714 |
| Carcinogenicity | 0.774 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.717 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.028 | IGC50 | 4.12 |
| LC50FM | 4.7 | LC50DM | 5.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.574 | NR-AR-LBD | 0.498 |
| NR-AhR | 0.982 | NR-Aromatase | 0.083 |
| NR-ER | 0.699 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.84 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.805 | SR-HSE | 0.095 |
| SR-MMP | 0.935 | SR-p53 | 0.824 |
Similar covalent drugs
No similar covalent drugs found for this compound.