Compound information
- Natural Products
- ZC1724313
- Molecular Formula
- C12H14Cl2N2O2
- Molecular Weight
- 288.043233048 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-[[(2R)-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-/m1/s1
- InChI Key
- HQKPGFUYPZXQFV-SECBINFHSA-N
- SMILES
- O=C(NC[C@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000000312233
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 | 3.463 |
| LogS | -3.846 | LogD | 3.387 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.727 | Pgp substrate | 0.004 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.961 | Caco-2 | -4.804 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.894 | PPB | 94.311 |
| VD | 0.839 | Fu | 1.29 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.715 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.638 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.346 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.174 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.633 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.323 | CL | 5.969 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.542 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.218 |
| FDAMDD | 0.331 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.159 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.063 | Respiratory Toxicity | 0.107 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.407 | IGC50 | 3.32 |
| LC50FM | 3.579 | LC50DM | 4.267 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.741 | NR-Aromatase | 0.062 |
| NR-ER | 0.34 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.448 | SR-HSE | 0.078 |
| SR-MMP | 0.597 | SR-p53 | 0.506 |
Similar covalent drugs
No similar covalent drugs found for this compound.