NPs Basic Information
|
Name |
Isobutyl acetate
|
| Molecular Formula | C6H12O2 | |
| IUPAC Name* |
2-methylpropyl acetate
|
|
| SMILES |
CC(C)COC(=O)C
|
|
| InChI |
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
|
|
| InChIKey |
GJRQTCIYDGXPES-UHFFFAOYSA-N
|
|
| Synonyms |
ISOBUTYL ACETATE; 110-19-0; 2-Methylpropyl acetate; Isobutyl ethanoate; Acetic acid, 2-methylpropyl ester; 2-Methyl-1-propyl acetate; Acetic acid, isobutyl ester; 2-Methylpropyl ethanoate; Acetate d'isobutyle; Acetic Acid Isobutyl Ester; iso-butyl acetate; beta-Methylpropyl ethanoate; Isobutylacetat; i-butyl acetate; Isobutyl acetate (natural); Isobutylester kyseliny octove; FEMA No. 2175; Isobutylazetat; NSC 8035; 7CR47FO6LF; .beta.-Methylpropyl ethanoate; 2-Methyl-1-propanol, acetate; CHEBI:50569; NSC-8035; Isobutyl acetate, 99%; FEMA Number 2175; Acetate d'isobutyle [French]; HSDB 609; EINECS 203-745-1; UN1213; Isobutylester kyseliny octove [Czech]; UNII-7CR47FO6LF; BRN 1741909; iso-butylacetate; AI3-15305; AcOiBu; Isobutyl acetate fcc; MFCD00008932; Nat.Isobutyl Acetate; Essigsaeureisobutylester; Isobutyl acetate, 8CI; Acetic acid-isobutyl ester; DSSTox_CID_6837; EC 203-745-1; Isobutyl acetate [UN1213] [Flammable liquid]; beta -methylpropyl ethanoate; DSSTox_RID_78223; DSSTox_GSID_26837; SCHEMBL22678; 2-Methylpropyl acetate, 9CI; 4-02-00-00149 (Beilstein Handbook Reference); CHEMBL46999; ISOBUTYL ACETATE [MI]; Isobutyl Acetate Reagent Grade; ISOBUTYL ACETATE [FCC]; ISOBUTYL ACETATE [FHFI]; ISOBUTYL ACETATE [HSDB]; ISOBUTYL ACETATE [INCI]; DTXSID5026837; FEMA 2175; NSC8035; ISOBUTYL ACETATE [USP-RS]; WLN: 1Y1 & 1OV1; ZINC388187; Isobutyl Acetate (Fragrance Grade); Tox21_201735; Isobutyl acetate, analytical standard; STL280347; AKOS015901357; Isobutyl acetate, >=98%, FCC, FG; UN 1213; NCGC00249107-01; NCGC00259284-01; CAS-110-19-0; LS-13178; A0034; FT-0621747; Isobutyl acetate, natural, >=97%, FCC, FG; Isobutyl acetate [UN1213] [Flammable liquid]; Q420657; J-002396; F0001-0218; Acetic acid-isobutyl ester 1000 microg/mL in Acetonitrile; Isobutyl acetate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 110-19-0 | |
| PubChem CID | 8038 | |
| ChEMBL ID | CHEMBL46999 |
*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: | 116.16 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.513 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.196 | MDCK Permeability: | 0.00003430 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 0.195 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 29.78% |
| Volume Distribution (VD): | 0.988 | Fu: | 78.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.518 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.278 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.268 |
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ADMET: Excretion
| Clearance (CL): | 7.416 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.421 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.451 | Carcinogencity: | 0.221 |
| Eye Corrosion: | 0.973 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.088 |
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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 | ||
| ENC000416 |  |
0.593 | D0ZK8H |  |
0.429 | ||
| ENC000603 |  |
0.593 | D0Q9HF |  |
0.364 | ||
| ENC000187 |  |
0.552 | D04MWJ |  |
0.343 | ||
| ENC000397 |  |
0.500 | D0Q6DX |  |
0.341 | ||
| ENC000237 |  |
0.480 | D0FM2P |  |
0.273 | ||
| ENC000312 |  |
0.458 | D07ZTO |  |
0.270 | ||
| ENC000228 |  |
0.444 | D00WUF |  |
0.263 | ||
| ENC000241 |  |
0.433 | D0U7BW |  |
0.250 | ||
| ENC005511 |  |
0.433 | D0R1QE |  |
0.224 | ||
| ENC000186 |  |
0.429 | D09PUL |  |
0.222 | ||