Compound information
- Natural Products
- ZC824972
- Molecular Formula
- C12H12N4O4S
- Molecular Weight
- 308.057925864 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea
- InChI
- InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
- InChI Key
- YAEMHJKFIIIULI-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
- Source
- ZINC000003818778
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 106.39 Å2 | LogP | 2.283 |
| LogS | -4.134 | LogD | 2.894 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.038 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.139 | Caco-2 | -4.705 |
| MDCK | -4.844 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 101.23 |
| VD | 0.552 | Fu | 1.322 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.856 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.4 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.9 | CYP2C9 inhibitor | 0.816 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.155 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.758 |
| CYP3A4 inhibitor | 0.639 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 7.467 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.305 |
| Mutagenicity | 0.903 | Rat Oral Acute Toxicity | 0.172 |
| FDAMDD | 0.079 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.618 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.658 | IGC50 | 2.813 |
| LC50FM | 4.159 | LC50DM | 3.339 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.883 | NR-Aromatase | 0.028 |
| NR-ER | 0.578 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.391 | SR-ARE | 0.523 |
| SR-ATAD5 | 0.637 | SR-HSE | 0.065 |
| SR-MMP | 0.887 | SR-p53 | 0.367 |
Similar covalent drugs
No similar covalent drugs found for this compound.