Compound information
- Natural Products
- ZC1731736
- Molecular Formula
- C11H14Cl2N2O2
- Molecular Weight
- 276.043233048 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-(3-methoxypropyl)urea
- InChI
- InChI=1S/C11H14Cl2N2O2/c1-17-6-2-5-14-11(16)15-8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16)
- InChI Key
- XMXNBQFAZASPAQ-UHFFFAOYSA-N
- SMILES
- COCCCNC(=O)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000001917328
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 2.894 |
| LogS | -3.464 | LogD | 3.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.786 | Pgp substrate | 0.02 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.936 | Caco-2 | -4.77 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.945 | PPB | 88.146 |
| VD | 0.922 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.928 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.817 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.739 | CYP2C9 inhibitor | 0.594 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.388 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.327 | CL | 8.173 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.137 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.559 | IGC50 | 3.067 |
| LC50FM | 3.761 | LC50DM | 3.777 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.19 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.789 | NR-Aromatase | 0.066 |
| NR-ER | 0.318 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.546 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.063 |
| SR-MMP | 0.396 | SR-p53 | 0.272 |
Similar covalent drugs
No similar covalent drugs found for this compound.