Compound information
- Natural Products
- ZC264152
- Molecular Formula
- C9H9ClN2O2
- Molecular Weight
- 212.035255208 g/mol
- Structure
-
- IUPAC Name
- [4-(2-chloroacetyl)phenyl]urea
- InChI
- InChI=1S/C9H9ClN2O2/c10-5-8(13)6-1-3-7(4-2-6)12-9(11)14/h1-4H,5H2,(H3,11,12,14)
- InChI Key
- NTKLCVGZXFPCGL-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1ccc(C(=O)CCl)cc1
- Source
- ZINC000062151946
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.19 Å2 | LogP | 1.182 |
| LogS | -2.523 | LogD | 1.152 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.007 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.977 | Caco-2 | -4.598 |
| MDCK | -4.603 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 75.943 |
| VD | 0.608 | Fu | 0.179 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.317 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.537 |
| CYP2C19 inhibitor | 0.127 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.657 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.276 | CYP2E1 substrate | 0.767 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.243 | CL | 7.413 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.776 |
| Mutagenicity | 0.456 | Rat Oral Acute Toxicity | 0.58 |
| FDAMDD | 0.111 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.129 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.53 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.094 | IGC50 | 3.554 |
| LC50FM | 3.956 | LC50DM | 3.954 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.396 | NR-AR-LBD | 0.695 |
| NR-AhR | 0.763 | NR-Aromatase | 0.036 |
| NR-ER | 0.663 | NR-ER-LBD | 0.712 |
| NR-PPAR-gamma | 0.9 | SR-ARE | 0.983 |
| SR-ATAD5 | 0.871 | SR-HSE | 0.657 |
| SR-MMP | 0.291 | SR-p53 | 0.92 |
Similar covalent drugs
No similar covalent drugs found for this compound.