Compound information
- Natural Products
- ZC905448
- Molecular Formula
- C14H17N3O3S
- Molecular Weight
- 307.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[[(3R)-tetrahydrofuran-3-yl]methyl]urea
- InChI
- InChI=1S/C14H17N3O3S/c1-19-10-2-3-11-12(6-10)21-14(16-11)17-13(18)15-7-9-4-5-20-8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16,17,18)/t9-/m1/s1
- InChI Key
- ULPUQUKZGVVRAG-SECBINFHSA-N
- SMILES
- COc1ccc2nc(NC(=O)NC[C@H]3CCOC3)sc2c1
- Source
- ZINC000048235903
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 2.67 |
| LogS | -4.272 | LogD | 2.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.02 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.693 | Caco-2 | -4.811 |
| MDCK | -4.906 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.33 | PPB | 86.54 |
| VD | 0.961 | Fu | 1.116 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.501 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.405 |
| CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.655 |
| CYP3A4 inhibitor | 0.553 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 6.609 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.126 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.249 | Skin Sensitization | 0.237 |
| Carcinogenicity | 0.833 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.614 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.283 | IGC50 | 2.511 |
| LC50FM | 2.992 | LC50DM | 3.017 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.57 | NR-AR-LBD | 0.376 |
| NR-AhR | 0.966 | NR-Aromatase | 0.03 |
| NR-ER | 0.529 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.342 | SR-ARE | 0.475 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.091 |
| SR-MMP | 0.757 | SR-p53 | 0.66 |
Similar covalent drugs
No similar covalent drugs found for this compound.