Compound information
- Natural Products
- ZC757616
- Molecular Formula
- C12H15NO2
- Molecular Weight
- 205.11027872 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-N-phenyl-hexanamide
- InChI
- InChI=1S/C12H15NO2/c1-2-6-11(14)9-12(15)13-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,13,15)
- InChI Key
- NMKOPQKZWILKQU-UHFFFAOYSA-N
- SMILES
- CCCC(=O)CC(=O)Nc1ccccc1
- Source
- ZINC000001584768
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.757 |
| LogS | -2.237 | LogD | 1.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.024 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.92 | Caco-2 | -4.6 |
| MDCK | -4.785 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 42.036 |
| VD | 0.585 | Fu | 0.223 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.353 | CYP1A2 substrate | 0.562 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.407 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.686 | CYP2C9 inhibitor | 0.169 |
| CYP2C9 substrate | 0.381 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.233 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.472 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.861 | CL | 11.158 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.745 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.084 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.683 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.467 | IGC50 | 2.928 |
| LC50FM | 3.574 | LC50DM | 3.795 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.217 | NR-Aromatase | 0.045 |
| NR-ER | 0.5 | NR-ER-LBD | 0.229 |
| NR-PPAR-gamma | 0.665 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.509 | SR-HSE | 0.083 |
| SR-MMP | 0.035 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.