NPs Basic Information
|
Name |
2-Heptanone
|
| Molecular Formula | C7H14O | |
| IUPAC Name* |
heptan-2-one
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|
| SMILES |
CCCCCC(=O)C
|
|
| InChI |
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
|
|
| InChIKey |
CATSNJVOTSVZJV-UHFFFAOYSA-N
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|
| Synonyms |
2-HEPTANONE; Heptan-2-one; 110-43-0; Methyl pentyl ketone; Butylacetone; Amyl methyl ketone; Methyl amyl ketone; Methyl n-amyl ketone; n-Amyl methyl ketone; n-Pentyl methyl ketone; Heptanone; Pentyl methyl ketone; Methyl n-pentyl ketone; Ketone, methyl pentyl; Amyl-methyl-cetone; Methyl-amyl-cetone; Ketone C-7; FEMA No. 2544; NSC 7313; CHEMBL18893; CHEBI:5672; 89VVP1B008; NSC-7313; DSSTox_CID_1916; DSSTox_RID_76400; DSSTox_GSID_21916; Methyl-n-amylketone; 2-Heptanone (natural); FEMA Number 2544; Amyl-methyl-cetone [French]; Methyl-amyl-cetone [French]; CAS-110-43-0; HSDB 1122; EINECS 203-767-1; UN1110; BRN 1699063; UNII-89VVP1B008; AI3-01230; CCRIS 8809; 1-Methylhexanal; 2-Ketoheptane; heptanone-2; methylpentylketone; 2-heptanal; 2-Oxoheptane; Nat. 2-Heptanone; 2-Heptanone, 98%; 2-Heptanone, 99%; 2-HEPTANONE [MI]; EC 203-767-1; n-C5H11COCH3; 2-HEPTANONE [FCC]; 2-HEPTANONE [FHFI]; 2-HEPTANONE [HSDB]; SCHEMBL29364; 4-01-00-03318 (Beilstein Handbook Reference); 2-heptanone_GurudeebanSatyavani; SCHEMBL1122991; WLN: 5V1; DTXSID5021916; 2-Heptanone, analytical standard; 2-Heptanone(Methyl Amyl Ketone); NSC7313; 2-Heptanone, natural, 98%, FG; Methyl n-Amyl Ketone Reagent Grade; ZINC1531087; Tox21_202164; Tox21_302935; BBL011381; BDBM50028842; LMFA12000004; MFCD00009513; STL146482; 2-Heptanone, >=98%, FCC, FG; Methyl Amyl Ketone (Fragrance Grade); AKOS000120708; UN 1110; NCGC00249180-01; NCGC00256611-01; NCGC00259713-01; VS-02935; FT-0612484; H0037; EN300-21047; C08380; A802193; Q517266; J-509557; n-Amyl methyl ketone [UN1110] [Flammable liquid]
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|
| CAS | 110-43-0 | |
| PubChem CID | 8051 | |
| ChEMBL ID | CHEMBL18893 |
*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: | 114.19 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.513 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.322 | MDCK Permeability: | 0.00002510 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.723 |
| 30% Bioavailability (F30%): | 0.716 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 70.22% |
| Volume Distribution (VD): | 0.65 | Fu: | 39.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.799 | CYP1A2-substrate: | 0.92 |
| CYP2C19-inhibitor: | 0.256 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.098 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.635 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 7.832 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.036 |
| Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.364 | Carcinogencity: | 0.115 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.047 |
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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 | ||
| ENC000254 |  |
0.875 | D01QLH |  |
0.387 | ||
| ENC000454 |  |
0.778 | D0FD0H |  |
0.324 | ||
| ENC000451 |  |
0.700 | D0AY9Q |  |
0.313 | ||
| ENC000265 |  |
0.636 | D0UU9Y |  |
0.306 | ||
| ENC000315 |  |
0.615 | D0Y3KG |  |
0.306 | ||
| ENC000235 |  |
0.607 | D09QEI |  |
0.293 | ||
| ENC001025 |  |
0.607 | D0EP8X |  |
0.258 | ||
| ENC000556 |  |
0.583 | D0UE9X |  |
0.258 | ||
| ENC000738 |  |
0.548 | D0XN8C |  |
0.250 | ||
| ENC000399 |  |
0.538 | D03ZJE |  |
0.250 | ||