Compound information
- Natural Products
- ZC1255981
- Molecular Formula
- C14H17N3O3S
- Molecular Weight
- 307.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[[(2S)-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-/m0/s1
- InChI Key
- BLXKFUKLTHWDKY-JTQLQIEISA-N
- SMILES
- COc1ccc2nc(NC(=O)NC[C@@H]3CCCO3)sc2c1
- Source
- ZINC000074753636
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 | 2.481 |
| LogS | -4.074 | LogD | 3.171 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.01 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.285 | Caco-2 | -4.652 |
| MDCK | -4.833 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.201 | PPB | 84.948 |
| VD | 0.86 | Fu | 1.264 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.787 |
| CYP2C19 inhibitor | 0.649 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.495 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.704 |
| CYP3A4 inhibitor | 0.498 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.341 | CL | 8.781 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.42 | Hepatotoxicity | 0.227 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.282 | Skin Sensitization | 0.132 |
| Carcinogenicity | 0.943 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.349 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.296 | IGC50 | 2.647 |
| LC50FM | 2.257 | LC50DM | -0.34 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.707 | NR-AR-LBD | 0.414 |
| NR-AhR | 0.984 | NR-Aromatase | 0.042 |
| NR-ER | 0.7 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.509 | SR-ARE | 0.731 |
| SR-ATAD5 | 0.82 | SR-HSE | 0.08 |
| SR-MMP | 0.879 | SR-p53 | 0.821 |
Similar covalent drugs
No similar covalent drugs found for this compound.