Compound information
- Natural Products
- ZC2565257
- Molecular Formula
- C17H14Cl2N2O3
- Molecular Weight
- 364.038147668 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[4-(2-chloroacetyl)phenyl]urea
- InChI
- InChI=1S/C17H14Cl2N2O3/c18-9-15(22)11-1-5-13(6-2-11)20-17(24)21-14-7-3-12(4-8-14)16(23)10-19/h1-8H,9-10H2,(H2,20,21,24)
- InChI Key
- CYKINRYUSILRRE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(=O)CCl)cc1)Nc1ccc(C(=O)CCl)cc1
- Source
- ZINC000001725207
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.27 Å2 | LogP | 3.443 |
| LogS | -5.651 | LogD | 2.991 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.018 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.932 | Caco-2 | -4.564 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.912 | PPB | 98.494 |
| VD | 0.564 | Fu | 2.134 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.873 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.5 |
| CYP2C19 inhibitor | 0.726 | CYP2C19 substrate | 0.85 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.272 |
| CYP2C9 substrate | 0.671 | CYP2D6 inhibitor | 0.087 |
| CYP2D6 substrate | 0.675 | CYP2E1 substrate | 0.263 |
| CYP3A4 inhibitor | 0.124 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.704 | CL | 3.219 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.259 | Hepatotoxicity | 0.896 |
| Mutagenicity | 0.118 | Rat Oral Acute Toxicity | 0.296 |
| FDAMDD | 0.206 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.247 | Eye Corrosion | 0.235 |
| Eye Irritation | 0.106 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.181 | IGC50 | 4.306 |
| LC50FM | 5.561 | LC50DM | 4.514 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.968 |
| NR-AhR | 0.969 | NR-Aromatase | 0.283 |
| NR-ER | 0.845 | NR-ER-LBD | 0.937 |
| NR-PPAR-gamma | 0.99 | SR-ARE | 0.998 |
| SR-ATAD5 | 0.987 | SR-HSE | 0.956 |
| SR-MMP | 0.971 | SR-p53 | 0.991 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.