Compound information
- Natural Products
- ZC1186895
- Molecular Formula
- C13H15N3O2S
- Molecular Weight
- 277.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-(3-methylisothiazol-5-yl)urea
- InChI
- InChI=1S/C13H15N3O2S/c1-9-7-12(19-16-9)15-13(17)14-8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H2,14,15,17)
- InChI Key
- NQCMTCKDTOZLEA-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2cc(C)ns2)cc1
- Source
- ZINC000044455277
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 2.581 |
| LogS | -3.631 | LogD | 2.887 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.4 | Pgp substrate | 0.063 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.273 | Caco-2 | -4.836 |
| MDCK | -4.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.84 | PPB | 99.524 |
| VD | 0.582 | Fu | 1.262 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.859 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.925 | CYP2C9 inhibitor | 0.84 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.109 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.532 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.47 | CL | 9.562 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.45 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.273 | Skin Sensitization | 0.902 |
| Carcinogenicity | 0.376 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.564 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.695 | IGC50 | 3.141 |
| LC50FM | 3.679 | LC50DM | 4.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.851 | NR-Aromatase | 0.028 |
| NR-ER | 0.466 | NR-ER-LBD | 0.242 |
| NR-PPAR-gamma | 0.377 | SR-ARE | 0.343 |
| SR-ATAD5 | 0.612 | SR-HSE | 0.05 |
| SR-MMP | 0.124 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.