Compound information
- Natural Products
- NACP104279
- Molecular Formula
- C17H20N2O3
- Molecular Weight
- 300.1473925 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C17H20N2O3/c1-21-15-7-3-13(4-8-15)11-18-17(20)19-12-14-5-9-16(22-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,20)
- InChI Key
- PPSSZWOYSHYRJP-UHFFFAOYSA-N
- SMILES
- O=C(NCC1=CC=C(OC)C=C1)NCC2=CC=C(OC)C=C2
- CAS
- 93731-94-3
- SuperClass
- Benzenoids
- Class
- Phenol ethers
- SubClass
- Anisoles
- Source
- CNP0370897
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 | 2.576 |
| LogS | -4.371 | LogD | 2.954 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.204 | Pgp substrate | 0.949 |
| HIA | 0.956 | F20 % | 0.991 |
| F30 % | 0.005 | Caco-2 | -4.598 |
| MDCK | -5.03 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.335 | PPB | 98.044 |
| VD | 0.741 | Fu | 0.718 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.895 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.898 | CYP2C9 inhibitor | 0.978 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.655 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.685 |
| CYP3A4 inhibitor | 0.98 | CYP3A4 substrate | 0.816 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.573 | CL | 7.449 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.137 | Hepatotoxicity | 0.945 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.356 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.818 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.622 | IGC50 | 4.457 |
| LC50FM | 3.576 | LC50DM | 3.007 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.033 | NR-Aromatase | 0.031 |
| NR-ER | 0.361 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.242 | SR-ARE | 0.275 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.049 |
| SR-MMP | 0.03 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.