NPs Basic Information
|
Name |
N,N‘-diacetamide
|
| Molecular Formula | C4H7NO2 | |
| IUPAC Name* |
N-acetylacetamide
|
|
| SMILES |
CC(=O)NC(C)=O
|
|
| InChI |
InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)
|
|
| InChIKey |
ZSBDPRIWBYHIAF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 101.1 | ALogp: | -0.3 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 7 | QED Weighted: | 0.47 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.604 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.087 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.807 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 6.68% |
| Volume Distribution (VD): | 0.844 | Fu: | 89.74% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.63 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.552 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.139 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.269 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.237 | Half-life (T1/2): | 0.873 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.375 |
| Drug-inuced Liver Injury (DILI): | 0.305 | AMES Toxicity: | 0.142 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.513 |
| Skin Sensitization: | 0.265 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.598 |
| Respiratory Toxicity: | 0.014 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries