Compound information
- Natural Products
- ZC1748521
- Molecular Formula
- C17H20N2O3
- Molecular Weight
- 300.1473925 g/mol
- Structure
-
- IUPAC Name
- 1-(3-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
- InChI
- InChI=1S/C17H20N2O3/c1-21-15-8-6-13(7-9-15)10-11-18-17(20)19-14-4-3-5-16(12-14)22-2/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20)
- InChI Key
- VCCQEIVRABQEQP-UHFFFAOYSA-N
- SMILES
- COc1ccc(CCNC(=O)Nc2cccc(OC)c2)cc1
- Source
- ZINC000000137593
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 3.217 |
| LogS | -4.174 | LogD | 3.537 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.406 | Pgp substrate | 0.164 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.442 | Caco-2 | -4.704 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.581 | PPB | 88.163 |
| VD | 0.653 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.595 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.837 | CYP2C9 inhibitor | 0.881 |
| CYP2C9 substrate | 0.406 | CYP2D6 inhibitor | 0.989 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.864 |
| CYP3A4 inhibitor | 0.964 | CYP3A4 substrate | 0.721 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.704 | CL | 11.618 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.259 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.123 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.587 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.485 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.152 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.612 | IGC50 | 4.007 |
| LC50FM | 4.033 | LC50DM | 5.059 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.141 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.556 | NR-Aromatase | 0.039 |
| NR-ER | 0.592 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.279 | SR-ARE | 0.366 |
| SR-ATAD5 | 0.464 | SR-HSE | 0.063 |
| SR-MMP | 0.079 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.