NPs Basic Information
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Name |
Methyl octanoate
|
| Molecular Formula | C9H18O2 | |
| IUPAC Name* |
methyl octanoate
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|
| SMILES |
CCCCCCCC(=O)OC
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| InChI |
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
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| InChIKey |
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
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| Synonyms |
Methyl octanoate; 111-11-5; Methyl caprylate; Caprylic acid methyl ester; Methyl n-octanoate; OCTANOIC ACID, METHYL ESTER; Octanoic acid methyl ester; Uniphat A20; Methyl octylate; FEMA No. 2728; octanoic acid-methyl ester; n-Caprylic acid methyl ester; Methyl ester of octanoic acid; 7MO740X6QL; CHEBI:87432; NSC-3710; DSSTox_CID_6864; WE(1:0/8:0); DSSTox_RID_78230; DSSTox_GSID_26864; n-Octanoic Acid Methyl Ester; Methyl caprylate (natural); CAS-111-11-5; HSDB 5544; NSC 3710; EINECS 203-835-0; MFCD00009551; Methyl ester octanoic acid; BRN 1752270; methyloctanoate; UNII-7MO740X6QL; AI3-01979; octanoic acid methyl; Methyl octanoate, 99%; EC 203-835-0; Caprylic acid, methyl ester; SCHEMBL27416; 4-02-00-00986 (Beilstein Handbook Reference); Methyl octanoate, 99%, FG; METHYL CAPRYLATE [INCI]; METHYL OCTANOATE [FHFI]; CHEMBL3183908; DTXSID2026864; 2-Bromo-2-ethylbutanoyl chloride; NSC3710; METHYL CAPRYLATE [USP-RS]; ZINC1666990; Tox21_201470; Tox21_300557; BBL011470; LMFA07010446; Methyl octanoate, analytical standard; STL146582; AKOS005721017; HY-W087943; Octanoic acid methyl ester (FAME MIX); NCGC00163978-01; NCGC00163978-02; NCGC00163978-03; NCGC00254484-01; NCGC00259021-01; AS-56805; 2-BENZOFURANCARBOXYLICACID,6-NITRO-; DB-003612; OCTANOIC ACID, METHYL ESTER [HSDB]; CS-0128781; FT-0628328; O0033; S0306; EN300-7110910; A802294; J-002523; J-519982; J-803002; Q3348789; 1A56EE3E-501F-4327-A796-0B21C0CBD8BF; Methyl octanoate, certified reference material, TraceCERT(R); Methyl caprylate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 111-11-5 | |
| PubChem CID | 8091 | |
| ChEMBL ID | CHEMBL3183908 |
*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: | 158.24 | ALogp: | 3.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.438 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.406 | MDCK Permeability: | 0.00002600 |
| Pgp-inhibitor: | 0.118 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.842 |
| 30% Bioavailability (F30%): | 0.917 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 80.20% |
| Volume Distribution (VD): | 0.665 | Fu: | 25.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.779 |
| CYP2C19-inhibitor: | 0.646 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.402 | CYP2C9-substrate: | 0.867 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.079 | CYP3A4-substrate: | 0.167 |
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ADMET: Excretion
| Clearance (CL): | 8.797 | Half-life (T1/2): | 0.809 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.037 |
| Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.856 | Carcinogencity: | 0.252 |
| Eye Corrosion: | 0.961 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.406 |
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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 | ||
| ENC000249 |  |
0.833 | D0AY9Q |  |
0.412 | ||
| ENC000235 |  |
0.800 | D09ANG |  |
0.387 | ||
| ENC000260 |  |
0.714 | D0E4WR |  |
0.354 | ||
| ENC000454 |  |
0.676 | D0FD0H |  |
0.350 | ||
| ENC000495 |  |
0.667 | D0Z5BC |  |
0.347 | ||
| ENC000030 |  |
0.629 | D01QLH |  |
0.333 | ||
| ENC000687 |  |
0.629 | D0G2KD |  |
0.333 | ||
| ENC000604 |  |
0.625 | D0OL6O |  |
0.333 | ||
| ENC000451 |  |
0.622 | D03ZJE |  |
0.328 | ||
| ENC000516 |  |
0.619 | D0XN8C |  |
0.328 | ||