Compound information
- Natural Products
- ZC1691563
- Molecular Formula
- C17H18N2O3
- Molecular Weight
- 298.131742436 g/mol
- Structure
-
- IUPAC Name
- 1-(3-acetylphenyl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C17H18N2O3/c1-12(20)14-4-3-5-15(10-14)19-17(21)18-11-13-6-8-16(22-2)9-7-13/h3-10H,11H2,1-2H3,(H2,18,19,21)
- InChI Key
- LHSOPEFBDOMJLU-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2cccc(C(C)=O)c2)cc1
- Source
- ZINC000006297582
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 2.548 |
| LogS | -4.141 | LogD | 2.802 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.174 | Pgp substrate | 0.699 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.334 | Caco-2 | -4.518 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 98.176 |
| VD | 0.669 | Fu | 1.282 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.727 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.908 | CYP2C9 inhibitor | 0.755 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.385 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.759 |
| CYP3A4 inhibitor | 0.844 | CYP3A4 substrate | 0.889 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.681 | CL | 7.303 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.8 |
| Mutagenicity | 0.287 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.522 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.218 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 3.89 |
| LC50FM | 4.004 | LC50DM | 4.24 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.453 | NR-Aromatase | 0.027 |
| NR-ER | 0.502 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.34 | SR-ARE | 0.233 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.053 |
| SR-MMP | 0.1 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.