NPs Basic Information
|
Name |
Acetoin
|
| Molecular Formula | C4H8O2 | |
| IUPAC Name* |
3-hydroxybutan-2-one
|
|
| SMILES |
CC(C(=O)C)O
|
|
| InChI |
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
|
|
| InChIKey |
ROWKJAVDOGWPAT-UHFFFAOYSA-N
|
|
| Synonyms |
acetoin; 3-hydroxy-2-butanone; 513-86-0; 3-hydroxybutan-2-one; acetylmethylcarbinol; Dimethylketol; Acetyl methyl carbinol; 2-Butanone, 3-hydroxy-; 2,3-Butanolone; 2-Hydroxy-3-butanone; 1-Hydroxyethyl methyl ketone; Methanol, acetylmethyl-; Acetoin (natural); gamma-Hydroxy-beta-oxobutane; 3-hydroxyl-2-butanone; FEMA No. 2008; CCRIS 2918; HSDB 974; .gamma.-Hydroxy-.beta.-oxobutane; DL-Acetoin; NSC 7609; 2-Acetoin; 2-Butanol-3-one; AI3-03314; (+/-)-Acetoin; 2-hydroxy-3-oxobutane; BG4D34CO2H; 51555-24-9; (+/-)-3-Hydroxybutan-2-one; NSC-7609; Acethoin; Butan-2-ol-3-one; EINECS 208-174-1; UN2621; UNII-BG4D34CO2H; 1-Hydroxethyl methyl ketone; acetoine; BRN 0385636; acetylmethyl-; beta-oxobutane; 2-Butanone, 3-hydroxy-, (R)-; b-oxobutane; Acetoin dimer; 3-Oxo-2-butanol; MFCD00004521; ACETOIN MONOMER; DI-METHYLKETOL; Methanol, acetylmethyl; NATURAL ACETOIN; 3-hydroxy-2-oxobutane; 2-butanone, 3-hydroxy; 3-hydroxy-butan-2-one; ACETOIN (DIMER); ACETOIN [FHFI]; ACETOIN [HSDB]; 3-hydroxy-butane-2-one; ACETOIN [MI]; ACETOIN (MONOMER); DSSTox_CID_4399; Acetoin, analytical standard; Butan-2-one, 3-hydroxy-; DSSTox_RID_77389; DSSTox_GSID_24399; Acetoin, >=96%, natural; 2-01-00-00870 (Beilstein Handbook Reference); BUTAN-2-0L-3-ONE; ACETOIN (DIMER) [FCC]; Acetyl Methyl Carbinol, Natural; CHEMBL3561873; DTXSID0024399; CHEBI:15688; ACETOIN (MONOMER) [FCC]; NSC7609; Acetoin, natural, >=95%, FG; Acetoin, >=96%, FCC, FG; NSC89727; Tox21_302518; LMFA12000020; NSC-89727; 3-hydroxy-2-butanone, hydroxybutanone; AKOS000121293; AKOS017278202; UN 2621; 2-Butanone, 3-hydroxy- (8CI,9CI); Acetoin, May exist as crystalline dimer; Acetoin (may exist as crystalline dimer); NCGC00256914-01; 2-Butanone, 3-hydroxy-, (.+/-.)-; CAS-513-86-0; 3-Hydroxybutan-2-one (may include dimer); DB-003392; FT-0621797; FT-0695713; H0225; EN300-21639; C00466; D93492; Q223083; Q-200581; Acetyl methyl carbinol [UN2621] [Flammable liquid]; 2,3,5,6- TETRAMETHYL-1,4-DIOXANE-2,5-DIOL; F0001-1338; 52217-02-4
|
|
| CAS | 513-86-0 | |
| PubChem CID | 179 | |
| ChEMBL ID | CHEMBL3561873 |
*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: | 88.11 | ALogp: | -0.3 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.502 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.461 | MDCK Permeability: | 0.00002920 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.532 | Plasma Protein Binding (PPB): | 16.68% |
| Volume Distribution (VD): | 0.726 | Fu: | 81.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.47 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.659 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.401 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.455 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 5.136 | Half-life (T1/2): | 0.827 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.173 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.346 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.921 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC000037 |  |
0.529 | D00ZOF |  |
0.500 | ||
| ENC000149 |  |
0.444 | D08QGD |  |
0.500 | ||
| ENC000009 |  |
0.400 | D04CRL |  |
0.400 | ||
| ENC000824 |  |
0.391 | D09PUL |  |
0.368 | ||
| ENC000682 |  |
0.368 | D0R9BG |  |
0.333 | ||
| ENC000289 |  |
0.364 | D0ZK8H |  |
0.320 | ||
| ENC000237 |  |
0.364 | D0G4JI |  |
0.300 | ||
| ENC000031 |  |
0.364 | D0C1PY |  |
0.294 | ||
| ENC000351 |  |
0.364 | D0Z4UY |  |
0.294 | ||
| ENC001203 |  |
0.346 | D08HZC |  |
0.259 | ||