NPs Basic Information
|
Name |
9-Decenoic acid
|
| Molecular Formula | C10H18O2 | |
| IUPAC Name* |
dec-9-enoic acid
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|
| SMILES |
C=CCCCCCCCC(=O)O
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|
| InChI |
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
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|
| InChIKey |
KHAVLLBUVKBTBG-UHFFFAOYSA-N
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|
| Synonyms |
9-Decenoic acid; dec-9-enoic acid; 14436-32-9; Caproleic acid; 9-decylenic acid; FEMA No. 3660; Delta(9)-decenoic acid; U2E27P3TGK; C10:1n-1; 9-DECENOICACID; UNII-U2E27P3TGK; EINECS 238-410-9; 9Z-DECENOIC ACID; SCHEMBL94016; 9-DECENOIC ACID [FHFI]; CH2=CH-(CH2)7-COOH; CHEBI:32381; FEMA 3660; DTXSID30162685; 9-Decenoic acid, >=95%, FG; ZINC1850646; 9-Decenoic acid, analytical standard; LMFA01030033; MFCD00036663; STL301782; AKOS006222510; FS-3942; DB-042730; CS-0217815; D1932; FT-0637081; EN300-86170; N12000; A808208; J-007945; Q27114910
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|
| CAS | 14436-32-9 | |
| PubChem CID | 61743 | |
| ChEMBL ID | NA |
*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: | 170.25 | ALogp: | 3.3 |
| 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: | 0.444 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.044 | MDCK Permeability: | 0.00002690 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.576 |
| 30% Bioavailability (F30%): | 0.438 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.444 | Plasma Protein Binding (PPB): | 92.03% |
| Volume Distribution (VD): | 0.25 | Fu: | 4.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.364 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.309 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.335 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.044 |
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ADMET: Excretion
| Clearance (CL): | 2.907 | Half-life (T1/2): | 0.808 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.075 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.231 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.825 | Carcinogencity: | 0.153 |
| Eye Corrosion: | 0.983 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.641 |
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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 | ||
| ENC000263 |  |
0.658 | D0Z5BC |  |
0.917 | ||
| ENC000259 |  |
0.636 | D0E4WR |  |
0.581 | ||
| ENC000088 |  |
0.610 | D0FD0H |  |
0.500 | ||
| ENC000460 |  |
0.605 | D0O1PH |  |
0.394 | ||
| ENC000075 |  |
0.581 | D0O1TC |  |
0.391 | ||
| ENC000030 |  |
0.579 | D0XN8C |  |
0.373 | ||
| ENC000270 |  |
0.568 | D0UE9X |  |
0.364 | ||
| ENC000593 |  |
0.568 | D0EP8X |  |
0.342 | ||
| ENC000625 |  |
0.565 | D0I4DQ |  |
0.325 | ||
| ENC000455 |  |
0.561 | D09SRR |  |
0.317 | ||