Compound information
- Natural Products
- ZC1723706
- Molecular Formula
- C12H14Cl2N2O2
- Molecular Weight
- 288.043233048 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-[[(2S)-tetrahydrofuran-2-yl]methyl]urea
- InChI
- InChI=1S/C12H14Cl2N2O2/c13-10-4-3-8(6-11(10)14)16-12(17)15-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17)/t9-/m0/s1
- InChI Key
- HQKPGFUYPZXQFV-VIFPVBQESA-N
- SMILES
- O=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000000312235
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 3.412 |
| LogS | -3.574 | LogD | 3.452 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.619 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.937 | Caco-2 | -4.727 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.271 | PPB | 98.176 |
| VD | 0.922 | Fu | 1.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.954 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.845 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.818 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.518 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.306 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.917 |
| CYP3A4 inhibitor | 0.236 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.274 | CL | 7.905 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.762 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.339 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.371 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.195 | Respiratory Toxicity | 0.187 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.338 | IGC50 | 3.343 |
| LC50FM | 3.321 | LC50DM | 4.312 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.246 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.819 | NR-Aromatase | 0.134 |
| NR-ER | 0.414 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.391 | SR-ARE | 0.753 |
| SR-ATAD5 | 0.523 | SR-HSE | 0.093 |
| SR-MMP | 0.68 | SR-p53 | 0.649 |
Similar covalent drugs
No similar covalent drugs found for this compound.