NPs Basic Information
|
Name |
1,4-Diacetylbenzene
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
1-(4-acetylphenyl)ethanone
|
|
| SMILES |
CC(=O)C1=CC=C(C=C1)C(=O)C
|
|
| InChI |
InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3
|
|
| InChIKey |
SKBBQSLSGRSQAJ-UHFFFAOYSA-N
|
|
| Synonyms |
1,4-Diacetylbenzene; 1009-61-6; 1,1'-(1,4-phenylene)diethanone; p-Diacetylbenzene; p-Acetylacetophenone; 1-(4-acetylphenyl)ethanone; Ethanone, 1,1'-(1,4-phenylene)bis-; Benzene, p-diacetyl-; 4'-Acetylacetophenone; 1-(4-Acetylphenyl)ethan-1-one; 1,1-(1,4-Phenylene)bis-ethanone; 1-(4-Acetyl-phenyl)-ethanone; NSC-295548; EINECS 213-769-4; NSC 295548; 1,4-diacetyl benzene; DSSTox_CID_1657; WM5GGF7BQ6; 1-(4-acetylphenyl)ethanon; DSSTox_RID_76269; DSSTox_GSID_21657; SCHEMBL50646; 1,4-Diacetylbenzene, 99%; 1-(4-acetylphenyl)-ethanone; 1-(4-ethanoylphenyl)ethanone; CHEMBL3186189; DTXSID7021657; ALBB-035799; Ethanone,1'-(1,4-phenylene)bis-; ZINC2026195; Tox21_201219; MFCD00008750; NSC295548; AKOS003628600; NCGC00248961-01; NCGC00258771-01; AS-61744; CAS-1009-61-6; 1,1'-(1,4-Phenylene)bis(ethan-1-one); CS-0155100; D0066; FT-0606830; D80181; A800303; J-503972; Q63399973
|
|
| CAS | 1009-61-6 | |
| PubChem CID | 13888 | |
| ChEMBL ID | CHEMBL3186189 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 162.18 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.626 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.485 | MDCK Permeability: | 0.00002660 |
| Pgp-inhibitor: | 0.031 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.025 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.475 | Plasma Protein Binding (PPB): | 73.84% |
| Volume Distribution (VD): | 0.528 | Fu: | 32.33% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.787 |
| CYP2C19-inhibitor: | 0.744 | CYP2C19-substrate: | 0.085 |
| CYP2C9-inhibitor: | 0.18 | CYP2C9-substrate: | 0.647 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.333 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.277 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.366 | Half-life (T1/2): | 0.756 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.909 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.124 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.138 | Carcinogencity: | 0.138 |
| Eye Corrosion: | 0.491 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.069 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000200 |  |
0.553 | D06OAV |  |
0.365 | ||
| ENC000201 |  |
0.550 | D0Q8ZX |  |
0.354 | ||
| ENC000202 |  |
0.524 | D0NF1U |  |
0.353 | ||
| ENC000192 |  |
0.390 | D07WFK |  |
0.348 | ||
| ENC000298 |  |
0.383 | D02AQY |  |
0.346 | ||
| ENC000612 |  |
0.378 | D09BHB |  |
0.333 | ||
| ENC000195 |  |
0.378 | D07BPS |  |
0.323 | ||
| ENC000007 |  |
0.372 | D0U5QK |  |
0.319 | ||
| ENC002802 |  |
0.372 | D0E0SW |  |
0.317 | ||
| ENC002402 |  |
0.372 | D07XGR |  |
0.316 | ||