Compound information
- Natural Products
- ZC2114151
- Molecular Formula
- C17H19N3O3
- Molecular Weight
- 313.142641468 g/mol
- Structure
-
- IUPAC Name
- N-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]propanamide
- InChI
- InChI=1S/C17H19N3O3/c1-3-16(21)18-12-4-6-13(7-5-12)19-17(22)20-14-8-10-15(23-2)11-9-14/h4-11H,3H2,1-2H3,(H,18,21)(H2,19,20,22)
- InChI Key
- XDARGDOASRTCBO-UHFFFAOYSA-N
- SMILES
- CCC(=O)Nc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000056324735
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.46 Å2 | LogP | 3.111 |
| LogS | -4.849 | LogD | 2.942 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.951 | Pgp substrate | 0.284 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.321 | Caco-2 | -4.866 |
| MDCK | -4.979 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.484 | PPB | 89.039 |
| VD | 0.722 | Fu | 1.981 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.747 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.338 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.909 | CYP2C9 inhibitor | 0.469 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.13 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.525 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.56 | CL | 12.335 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.239 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.631 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.784 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.663 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.629 | IGC50 | 3.13 |
| LC50FM | 3.799 | LC50DM | 4.648 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.53 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.94 | NR-Aromatase | 0.05 |
| NR-ER | 0.826 | NR-ER-LBD | 0.509 |
| NR-PPAR-gamma | 0.567 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.704 | SR-HSE | 0.078 |
| SR-MMP | 0.971 | SR-p53 | 0.831 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.