Compound information
- Natural Products
- ZC266762
- Molecular Formula
- C7H8N4O3S
- Molecular Weight
- 228.031711116 g/mol
- Structure
-
- IUPAC Name
- 1-allyl-3-(5-nitrothiazol-2-yl)urea
- InChI
- InChI=1S/C7H8N4O3S/c1-2-3-8-6(12)10-7-9-4-5(15-7)11(13)14/h2,4H,1,3H2,(H2,8,9,10,12)
- InChI Key
- APJDCCZXZXKXNM-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000004336547
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.16 Å2 | LogP | 1.612 |
| LogS | -2.98 | LogD | 1.71 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.187 | Pgp substrate | 0.017 |
| HIA | 0.952 | F20 % | 0.984 |
| F30 % | 0.559 | Caco-2 | -4.775 |
| MDCK | -4.883 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.223 | PPB | 68.184 |
| VD | 1.679 | Fu | 0.697 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.782 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.153 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.156 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.083 |
| CYP2D6 substrate | 0.796 | CYP2E1 substrate | 0.627 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.44 | CL | 9.208 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.425 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.139 |
| FDAMDD | 0.076 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.993 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.411 | Respiratory Toxicity | 0.932 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.298 | IGC50 | 2.186 |
| LC50FM | 4.693 | LC50DM | 3.093 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.913 | NR-Aromatase | 0.034 |
| NR-ER | 0.443 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.681 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.084 |
| SR-MMP | 0.677 | SR-p53 | 0.18 |
Similar covalent drugs
No similar covalent drugs found for this compound.