NPs Basic Information
|
Name |
2-Dodecanone
|
| Molecular Formula | C12H24O | |
| IUPAC Name* |
dodecan-2-one
|
|
| SMILES |
CCCCCCCCCCC(=O)C
|
|
| InChI |
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
|
|
| InChIKey |
LSKONYYRONEBKA-UHFFFAOYSA-N
|
|
| Synonyms |
2-Dodecanone; Dodecan-2-one; 6175-49-1; Decyl methyl ketone; METHYL DECYL KETONE; Dodecanone-(2); P5CN8YSV3P; CHEBI:89284; EINECS 228-222-5; UNII-P5CN8YSV3P; MFCD00015064; n-DECYL METHYL KETONE; AI3-28136; 2-Dodecanone, 95%; SCHEMBL103221; CHEMBL2228472; DTXSID4022236; ZINC2034113; 2-Dodecanone, >=97.0% (GC); LMFA12000163; AKOS009158766; NCGC00166062-01; AS-14475; 2-Dodecanone, analytical reference material; CS-0314654; D1862; FT-0612190; D89937; A833406; Q27161470
|
|
| CAS | 6175-49-1 | |
| PubChem CID | 22556 | |
| ChEMBL ID | CHEMBL2228472 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 184.32 | ALogp: | 4.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.474 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.563 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.118 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 95.37% |
| Volume Distribution (VD): | 1.066 | Fu: | 3.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.855 | CYP1A2-substrate: | 0.561 |
| CYP2C19-inhibitor: | 0.529 | CYP2C19-substrate: | 0.362 |
| CYP2C9-inhibitor: | 0.321 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.311 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.094 |
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ADMET: Excretion
| Clearance (CL): | 5.363 | Half-life (T1/2): | 0.528 |
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ADMET: Toxicity
| hERG Blockers: | 0.114 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.141 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.846 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.493 |
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*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 | ||
| ENC000399 |  |
0.923 | D05ATI |  |
0.482 | ||
| ENC000265 |  |
0.917 | D07ILQ |  |
0.477 | ||
| ENC000451 |  |
0.833 | D0Z5BC |  |
0.469 | ||
| ENC000642 |  |
0.800 | D03ZJE |  |
0.439 | ||
| ENC000270 |  |
0.756 | D0XN8C |  |
0.439 | ||
| ENC000454 |  |
0.750 | D0O1PH |  |
0.437 | ||
| ENC000487 |  |
0.714 | D0Z5SM |  |
0.429 | ||
| ENC000472 |  |
0.705 | D0Y8DP |  |
0.426 | ||
| ENC000102 |  |
0.705 | D0E4WR |  |
0.392 | ||
| ENC000260 |  |
0.696 | D0G2KD |  |
0.380 | ||