Compound information
- Natural Products
- ZC1969990
- Molecular Formula
- C18H17N3O5S
- Molecular Weight
- 387.088891644 g/mol
- Structure
-
- IUPAC Name
- 1-[(3,4-dimethoxyphenyl)methyl]-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
- InChI
- InChI=1S/C18H17N3O5S/c1-23-12-4-3-10(5-13(12)24-2)8-19-17(22)21-18-20-11-6-14-15(26-9-25-14)7-16(11)27-18/h3-7H,8-9H2,1-2H3,(H2,19,20,21,22)
- InChI Key
- MHAQWKCJQXNBRF-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1OC
- Source
- ZINC000038671444
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 90.94 Å2 | LogP | 2.848 |
| LogS | -4.88 | LogD | 3.504 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.317 | Pgp substrate | 0.037 |
| HIA | 0.964 | F20 % | 0.973 |
| F30 % | 0.117 | Caco-2 | -4.586 |
| MDCK | -4.976 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.234 | PPB | 100.697 |
| VD | 0.578 | Fu | 1.287 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.905 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.478 | CYP2B6 substrate | 0.573 |
| CYP2C19 inhibitor | 0.9 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.885 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.826 |
| CYP2D6 substrate | 0.825 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.971 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.632 | CL | 10.67 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.786 |
| Mutagenicity | 0.651 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.273 | Skin Sensitization | 0.019 |
| Carcinogenicity | 0.979 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.769 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.274 | IGC50 | 3.178 |
| LC50FM | 4.481 | LC50DM | 5.971 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.77 | NR-AR-LBD | 0.452 |
| NR-AhR | 0.991 | NR-Aromatase | 0.035 |
| NR-ER | 0.648 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.531 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.862 | SR-HSE | 0.183 |
| SR-MMP | 0.915 | SR-p53 | 0.85 |
Similar covalent drugs
No similar covalent drugs found for this compound.