Compound information
- Natural Products
- ZC1767777
- Molecular Formula
- C15H18FN3O2S
- Molecular Weight
- 323.110376036 g/mol
- Structure
-
- IUPAC Name
- 1-(3-fluoropropyl)-3-[5-[(4-methoxyphenyl)methyl]thiazol-2-yl]urea
- InChI
- InChI=1S/C15H18FN3O2S/c1-21-12-5-3-11(4-6-12)9-13-10-18-15(22-13)19-14(20)17-8-2-7-16/h3-6,10H,2,7-9H2,1H3,(H2,17,18,19,20)
- InChI Key
- CGHJXONNXXWMGN-UHFFFAOYSA-N
- SMILES
- COc1ccc(Cc2cnc(NC(=O)NCCCF)s2)cc1
- Source
- ZINC000095425716
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 2.969 |
| LogS | -3.898 | LogD | 3.242 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.037 |
| HIA | 0.055 | F20 % | 0.976 |
| F30 % | 0.051 | Caco-2 | -4.669 |
| MDCK | -4.826 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.115 | PPB | 95.777 |
| VD | 0.98 | Fu | 1.553 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.932 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.985 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.879 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.264 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.853 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.322 | CL | 10.693 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.272 |
| Mutagenicity | 0.117 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.148 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.479 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.83 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.619 | IGC50 | 2.995 |
| LC50FM | 4.355 | LC50DM | 3.749 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.339 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.785 | NR-Aromatase | 0.041 |
| NR-ER | 0.558 | NR-ER-LBD | 0.267 |
| NR-PPAR-gamma | 0.414 | SR-ARE | 0.407 |
| SR-ATAD5 | 0.543 | SR-HSE | 0.064 |
| SR-MMP | 0.814 | SR-p53 | 0.128 |
Similar covalent drugs
No similar covalent drugs found for this compound.