NPs Basic Information
|
Name |
3-Octanone
|
| Molecular Formula | C8H16O | |
| IUPAC Name* |
octan-3-one
|
|
| SMILES |
CCCCCC(=O)CC
|
|
| InChI |
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
|
|
| InChIKey |
RHLVCLIPMVJYKS-UHFFFAOYSA-N
|
|
| Synonyms |
3-Octanone; Octan-3-one; 106-68-3; Ethyl amyl ketone; Ethyl pentyl ketone; Amyl ethyl ketone; Ethyl n-pentyl ketone; n-Octanone-3; Ethyl n-amyl ketone; 3-Oxooctane; Ethyl n-amylketone; 2-Heptanone, methyl-; FEMA No. 2803; n-AMYL ETHYL KETONE; NSC 60161; EAK; CHEBI:80946; NSC-60161; 79173B4107; 3-Octanone (natural); HSDB 5371; EINECS 203-423-0; UN2271; BRN 1700021; methylheptanone; AI3-36116; CCRIS 8808; 1-ethyl hexanal; 3-octanon; octane-3-one; octan-6-one; MFCD00009515; UNII-79173B4107; 3-OCTANONE [MI]; OCTANONE, 3-; 3-Octanone, >=98%; SCHEMBL5593; 3-OCTANONE [FHFI]; 3-OCTANONE [HSDB]; Ethyl amyl ketone [UN2271] [Flammable liquid]; DSSTox_CID_21954; DSSTox_RID_79883; DSSTox_GSID_41954; WLN: 5V2; 3-Octanone, analytical standard; 3-Octanone, >=98%, FG; CHEMBL2269087; DTXSID3041954; FEMA 2803; NSC60161; ZINC1690036; Tox21_301208; BBL011431; LMFA12000055; STL146538; AKOS005720776; NCGC00248338-01; NCGC00255105-01; CAS-106-68-3; VS-02948; 3-Octanone, natural (US), >=97%, FG; FT-0616282; O0122; C17145; EN300-396111; A801482; Ethyl amyl ketone [UN2271] [Flammable liquid]; J-001627; Q18349104
|
|
| CAS | 106-68-3(3-octa | |
| PubChem CID | 246728 | |
| ChEMBL ID | CHEMBL2269087 |
*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: | 128.21 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.333 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.108 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.777 |
| 30% Bioavailability (F30%): | 0.816 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 63.26% |
| Volume Distribution (VD): | 0.701 | Fu: | 35.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.659 | CYP1A2-substrate: | 0.902 |
| CYP2C19-inhibitor: | 0.121 | CYP2C19-substrate: | 0.677 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.713 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.667 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 8.222 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.067 |
| Drug-inuced Liver Injury (DILI): | 0.194 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.219 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.883 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.284 |
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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 | ||
| ENC000232 |  |
0.800 | D01QLH |  |
0.353 | ||
| ENC000738 |  |
0.700 | D0AY9Q |  |
0.347 | ||
| ENC000487 |  |
0.667 | D0FD0H |  |
0.333 | ||
| ENC000250 |  |
0.607 | D0Y3KG |  |
0.316 | ||
| ENC000254 |  |
0.600 | D03ZJE |  |
0.297 | ||
| ENC000315 |  |
0.552 | D0UE9X |  |
0.266 | ||
| ENC000235 |  |
0.548 | D0XN8C |  |
0.258 | ||
| ENC000454 |  |
0.545 | D0E4WR |  |
0.255 | ||
| ENC000253 |  |
0.500 | D07ILQ |  |
0.254 | ||
| ENC000451 |  |
0.500 | D0Z5BC |  |
0.250 | ||