Compound information
- Natural Products
- ZC2162326
- Molecular Formula
- C16H17N3O2
- Molecular Weight
- 283.132076784 g/mol
- Structure
-
- IUPAC Name
- N-[4-(phenylcarbamoylamino)phenyl]propanamide
- InChI
- InChI=1S/C16H17N3O2/c1-2-15(20)17-13-8-10-14(11-9-13)19-16(21)18-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,20)(H2,18,19,21)
- InChI Key
- GMBITRIYMUNYKW-UHFFFAOYSA-N
- SMILES
- CCC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1
- Source
- ZINC000012138636
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 70.23 Å2 | LogP | 3.018 |
| LogS | -4.51 | LogD | 3.064 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.11 |
| HIA | 0.959 | F20 % | 0.985 |
| F30 % | 0.578 | Caco-2 | -4.86 |
| MDCK | -5.381 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.641 | PPB | 92.417 |
| VD | 0.671 | Fu | 2.056 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.642 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.381 |
| CYP2C19 inhibitor | 0.947 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.864 | CYP2C9 inhibitor | 0.794 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.363 |
| CYP2D6 substrate | 0.687 | CYP2E1 substrate | 0.552 |
| CYP3A4 inhibitor | 0.057 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.629 | CL | 10.179 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.528 | Rat Oral Acute Toxicity | 0.062 |
| FDAMDD | 0.454 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.441 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.596 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.61 | IGC50 | 3.057 |
| LC50FM | 4.199 | LC50DM | 4.163 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.391 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.965 | NR-Aromatase | 0.04 |
| NR-ER | 0.826 | NR-ER-LBD | 0.492 |
| NR-PPAR-gamma | 0.538 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.655 | SR-HSE | 0.099 |
| SR-MMP | 0.973 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.