Compound information
- Natural Products
- ZC2377076
- Molecular Formula
- C15H15ClN2O3
- Molecular Weight
- 306.07712002 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
- InChI
- InChI=1S/C15H15ClN2O3/c1-20-13-7-12(8-14(9-13)21-2)18-15(19)17-11-5-3-10(16)4-6-11/h3-9H,1-2H3,(H2,17,18,19)
- InChI Key
- YYAGIKMIJOEZMX-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)Nc2ccc(Cl)cc2)cc(OC)c1
- Source
- ZINC000002763395
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 4.017 |
| LogS | -4.927 | LogD | 3.583 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.137 | Pgp substrate | 0.013 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.892 | Caco-2 | -4.789 |
| MDCK | -4.756 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.272 | PPB | 99.02 |
| VD | 0.701 | Fu | 2.049 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.451 | CYP2B6 substrate | 0.517 |
| CYP2C19 inhibitor | 0.975 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.822 |
| CYP2C9 substrate | 0.055 | CYP2D6 inhibitor | 0.979 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.415 |
| CYP3A4 inhibitor | 0.96 | CYP3A4 substrate | 0.861 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.718 | CL | 12.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.612 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.195 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.192 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.113 | IGC50 | 3.375 |
| LC50FM | 4.821 | LC50DM | 6.56 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.955 | NR-Aromatase | 0.117 |
| NR-ER | 0.721 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.396 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.072 |
| SR-MMP | 0.774 | SR-p53 | 0.782 |
Similar covalent drugs
No similar covalent drugs found for this compound.