NPs Basic Information
|
Name |
Decanoic acid
|
| Molecular Formula | C10H20O2 | |
| IUPAC Name* |
decanoic acid
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|
| SMILES |
CCCCCCCCCC(=O)O
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|
| InChI |
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
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| InChIKey |
GHVNFZFCNZKVNT-UHFFFAOYSA-N
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| Synonyms |
Decanoic acid; CAPRIC ACID; 334-48-5; n-Decanoic acid; n-Capric acid; Decoic acid; Decylic acid; Caprinic acid; n-Decylic acid; 1-Nonanecarboxylic acid; Caprynic acid; n-Decoic acid; Hexacid 1095; NSC 5025; FEMA No. 2364; C10:0; Lead caprate; Emery 659; MFCD00004441; 4G9EDB6V73; CHEBI:30813; caprynate; decoate; decylate; NSC-5025; n-caprate; n-decoate; n-decylate; NCGC00091320-02; 1-nonanecarboxylate; Decanoic acid anion; DSSTox_CID_1554; DSSTox_RID_76208; DSSTox_GSID_21554; DKA; Econosan Acid Sanitizer; Decanoic acid (natural); Versatic 10; CAS-334-48-5; CCRIS 4610; HSDB 2751; EINECS 206-376-4; EPA Pesticide Chemical Code 128955; BRN 1754556; UNII-4G9EDB6V73; Dekansaeure; Kaprinsaeure; AI3-04453; 1-decanoic acid; nonanecarboxylic acid; Nat. Decanoic Acid; Prifrac 296; Prifac 296; Decanoic acid, 96%; Prifac 2906; Decanoic acid-[13C]; Nonane-1-carboxylic acid; Lunac 10-95; Lunac 10-98; bmse000370; CAPRIC ACID [INCI]; SCHEMBL2682; WLN: QV9; DECANOIC ACID [FCC]; N-CAPRIC ACID [MI]; DECANOIC ACID [FHFI]; DECANOIC ACID [HSDB]; 4-02-00-01041 (Beilstein Handbook Reference); Decanoic acid, >=98.0%; MLS002415724; CH3-[CH2]8-COOH; PRIFAC-2906; (1(1)(3)C)Decanoic acid; CHEMBL107498; GTPL5532; PALMAC-99-10; DTXSID9021554; N-CAPRIC ACID [WHO-DD]; Decanoic acid, lead (2+) salt; NSC5025; Decanoic acid, analytical standard; HMS2267B15; ZINC1529229; Decanoic acid, >=98.0% (GC); Tox21_113533; Tox21_202209; Tox21_300366; LMFA01010010; s6906; STL445666; Decanoic acid, >=98%, FCC, FG; AKOS000119623; CS-W016025; DB03600; HY-W015309; NCGC00091320-01; NCGC00091320-03; NCGC00091320-04; NCGC00091320-05; NCGC00254437-01; NCGC00259758-01; AS-14704; BP-27911; FA(10:0); SMR001252255; SY061635; D0017; Decanoic acid, natural, >=98%, FCC, FG; FT-0665532; FT-0665533; EN300-19724; C01571; D70225; A875289; Q422613; W-202368; CAPRIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]; Z104474944; B1334-066368; 98230577-0D20-4F70-B532-00AC60132CFE; 1-(S)- cis 9-Aminooctahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, t-butyl ester
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|
| CAS | 334-48-5 | |
| PubChem CID | 2969 | |
| ChEMBL ID | CHEMBL107498 |
*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: | 172.26 | ALogp: | 4.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.562 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.849 | MDCK Permeability: | 0.00003220 |
| Pgp-inhibitor: | 0.043 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.87 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.773 | Plasma Protein Binding (PPB): | 94.37% |
| Volume Distribution (VD): | 0.265 | Fu: | 4.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.397 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.627 |
| CYP2C9-inhibitor: | 0.118 | CYP2C9-substrate: | 0.975 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.036 |
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ADMET: Excretion
| Clearance (CL): | 2.688 | Half-life (T1/2): | 0.795 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.071 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.453 | Carcinogencity: | 0.122 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.527 |
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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 | ||
| ENC000270 |  |
0.917 | D0Z5BC |  |
0.683 | ||
| ENC000263 |  |
0.909 | D0E4WR |  |
0.581 | ||
| ENC000102 |  |
0.846 | D0XN8C |  |
0.533 | ||
| ENC000030 |  |
0.818 | D0O1PH |  |
0.500 | ||
| ENC000265 |  |
0.737 | D0FD0H |  |
0.500 | ||
| ENC000722 |  |
0.737 | D0O1TC |  |
0.477 | ||
| ENC000378 |  |
0.733 | D07ILQ |  |
0.453 | ||
| ENC000466 |  |
0.688 | D03ZJE |  |
0.438 | ||
| ENC000593 |  |
0.683 | D0I4DQ |  |
0.437 | ||
| ENC000556 |  |
0.683 | D0UE9X |  |
0.429 | ||