Compound information
- Natural Products
- ZC1092141
- Molecular Formula
- C10H8N4O3S
- Molecular Weight
- 264.031711116 g/mol
- Structure
-
- IUPAC Name
- 1-(5-nitrothiazol-2-yl)-3-phenyl-urea
- InChI
- InChI=1S/C10H8N4O3S/c15-9(12-7-4-2-1-3-5-7)13-10-11-6-8(18-10)14(16)17/h1-6H,(H2,11,12,13,15)
- InChI Key
- NQMVNYIMBARVFB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000005602740
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.16 Å2 | LogP | 2.565 |
| LogS | -4.051 | LogD | 2.975 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.002 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.636 | Caco-2 | -4.704 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.03 | PPB | 98.307 |
| VD | 0.487 | Fu | 1.456 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.809 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.833 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.817 | CYP2C9 inhibitor | 0.888 |
| CYP2C9 substrate | 0.972 | CYP2D6 inhibitor | 0.953 |
| CYP2D6 substrate | 0.63 | CYP2E1 substrate | 0.405 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.262 | CL | 4.801 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.46 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.149 |
| FDAMDD | 0.045 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.131 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.536 | IGC50 | 2.491 |
| LC50FM | 4.496 | LC50DM | 3.635 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.436 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.97 | NR-Aromatase | 0.035 |
| NR-ER | 0.701 | NR-ER-LBD | 0.469 |
| NR-PPAR-gamma | 0.495 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.659 | SR-HSE | 0.118 |
| SR-MMP | 0.978 | SR-p53 | 0.731 |
Similar covalent drugs
No similar covalent drugs found for this compound.