Compound information
- Natural Products
- ZC1239802
- Molecular Formula
- C14H17N3O3S
- Molecular Weight
- 307.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[[(2R)-tetrahydrofuran-2-yl]methyl]urea
- InChI
- InChI=1S/C14H17N3O3S/c1-19-9-4-5-11-12(7-9)21-14(16-11)17-13(18)15-8-10-3-2-6-20-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1
- InChI Key
- BLXKFUKLTHWDKY-SNVBAGLBSA-N
- SMILES
- COc1ccc2nc(NC(=O)NC[C@H]3CCCO3)sc2c1
- Source
- ZINC000074753637
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 | 2.552 |
| LogS | -4.296 | LogD | 3.081 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.156 | Pgp substrate | 0.015 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.618 | Caco-2 | -4.721 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.318 | PPB | 83.452 |
| VD | 0.787 | Fu | 1.109 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.715 | CYP2B6 substrate | 0.777 |
| CYP2C19 inhibitor | 0.539 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.408 |
| CYP2C9 substrate | 0.93 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.417 |
| CYP3A4 inhibitor | 0.243 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.308 | CL | 6.458 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.199 | Hepatotoxicity | 0.088 |
| Mutagenicity | 0.082 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.316 | Skin Sensitization | 0.236 |
| Carcinogenicity | 0.836 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.283 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.268 | IGC50 | 2.558 |
| LC50FM | 2.747 | LC50DM | 0.87 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.627 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.978 | NR-Aromatase | 0.032 |
| NR-ER | 0.608 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.413 | SR-ARE | 0.769 |
| SR-ATAD5 | 0.773 | SR-HSE | 0.09 |
| SR-MMP | 0.817 | SR-p53 | 0.765 |
Similar covalent drugs
No similar covalent drugs found for this compound.