Compound information
- Natural Products
- NACP45318
- Molecular Formula
- C15H16N2O
- Molecular Weight
- 240.126263132 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(p-tolyl)urea
- InChI
- InChI=1S/C15H16N2O/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)
- InChI Key
- HIIZOYBOCSCLPH-UHFFFAOYSA-N
- SMILES
- O=C(NC1=CC=C(C=C1)C)NC2=CC=C(C=C2)C
- CAS
- 621-00-1
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- N-phenylureas
- Source
- CNP0259685
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 4.078 |
| LogS | -4.893 | LogD | 3.818 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.937 | Pgp substrate | 0.966 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.864 | Caco-2 | -4.598 |
| MDCK | -4.48 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.449 | PPB | 96.751 |
| VD | 0.819 | Fu | 1.898 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.884 | CYP1A2 substrate | 0.812 |
| CYP2A6 substrate | 0.673 | CYP2B6 substrate | 0.485 |
| CYP2C19 inhibitor | 0.887 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.944 | CYP2C9 inhibitor | 0.554 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.386 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.833 |
| CYP3A4 inhibitor | 0.314 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.382 | CL | 9.928 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.259 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.372 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.319 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.677 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.117 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.594 | IGC50 | 4.212 |
| LC50FM | 4.612 | LC50DM | 5.375 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.941 | NR-Aromatase | 0.089 |
| NR-ER | 0.699 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.543 | SR-ARE | 0.612 |
| SR-ATAD5 | 0.514 | SR-HSE | 0.077 |
| SR-MMP | 0.958 | SR-p53 | 0.673 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.