NPs Basic Information
|
Name |
3-Dodecanone
|
| Molecular Formula | C12H24O | |
| IUPAC Name* |
dodecan-3-one
|
|
| SMILES |
CCCCCCCCCC(=O)CC
|
|
| InChI |
InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3
|
|
| InChIKey |
PERIHWAPLOBAJM-UHFFFAOYSA-N
|
|
| Synonyms |
3-DODECANONE; Dodecan-3-one; 1534-27-6; Ethyl nonyl ketone; Dodecanone-(3); EINECS 216-254-2; NSC158522; 3-Dodecanone, AldrichCPR; SCHEMBL811181; DTXSID00165320; BAA53427; ZINC1606044; LMFA12000164; MFCD00015304; AKOS009158629; NSC 158522; NSC-158522; FT-0615615; 534D276; Q63398583
|
|
| CAS | 1534-27-6 | |
| PubChem CID | 15229 | |
| ChEMBL ID | NA |
*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: | -4.512 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.459 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 93.21% |
| Volume Distribution (VD): | 1.042 | Fu: | 4.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.835 | CYP1A2-substrate: | 0.775 |
| CYP2C19-inhibitor: | 0.379 | CYP2C19-substrate: | 0.203 |
| CYP2C9-inhibitor: | 0.325 | CYP2C9-substrate: | 0.864 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.429 |
| CYP3A4-inhibitor: | 0.106 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 7.03 | Half-life (T1/2): | 0.766 |
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ADMET: Toxicity
| hERG Blockers: | 0.07 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.136 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.58 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.889 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.748 |
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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 | ||
| ENC000265 |  |
0.725 | D03ZJE |  |
0.484 | ||
| ENC000556 |  |
0.714 | D0Z5BC |  |
0.469 | ||
| ENC000248 |  |
0.705 | D07ILQ |  |
0.433 | ||
| ENC000088 |  |
0.683 | D05ATI |  |
0.431 | ||
| ENC000722 |  |
0.683 | D0XN8C |  |
0.418 | ||
| ENC000270 |  |
0.674 | D0O1PH |  |
0.397 | ||
| ENC000249 |  |
0.674 | D0AY9Q |  |
0.393 | ||
| ENC001025 |  |
0.667 | D0E4WR |  |
0.392 | ||
| ENC000399 |  |
0.667 | D0Z5SM |  |
0.385 | ||
| ENC000451 |  |
0.650 | D0G2KD |  |
0.380 | ||