NPs Basic Information
|
Name |
3-Nonynoic acid
|
| Molecular Formula | C9H14O2 | |
| IUPAC Name* |
non-3-ynoic acid
|
|
| SMILES |
CCCCCC#CCC(=O)O
|
|
| InChI |
InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-5,8H2,1H3,(H,10,11)
|
|
| InChIKey |
ZGMVHFLYJANFQJ-UHFFFAOYSA-N
|
|
| Synonyms |
3-Nonynoic acid; non-3-ynoic acid; 56630-33-2; SCHEMBL7705495; DTXSID20871431; AKOS006316513
|
|
| CAS | 56630-33-2 | |
| PubChem CID | 534236 | |
| 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: | 154.21 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.499 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.598 | MDCK Permeability: | 0.00002750 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.972 |
| 30% Bioavailability (F30%): | 0.767 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.604 | Plasma Protein Binding (PPB): | 87.08% |
| Volume Distribution (VD): | 0.532 | Fu: | 4.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.151 | CYP1A2-substrate: | 0.314 |
| CYP2C19-inhibitor: | 0.184 | CYP2C19-substrate: | 0.497 |
| CYP2C9-inhibitor: | 0.287 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.055 |
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ADMET: Excretion
| Clearance (CL): | 7.812 | Half-life (T1/2): | 0.837 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.194 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.898 | Carcinogencity: | 0.398 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.713 |
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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 | ||
| ENC000668 |  |
0.500 | D0FD0H |  |
0.317 | ||
| ENC000315 |  |
0.500 | D01QLH |  |
0.300 | ||
| ENC000030 |  |
0.462 | D0Y3KG |  |
0.273 | ||
| ENC000263 |  |
0.429 | D0EP8X |  |
0.263 | ||
| ENC000088 |  |
0.400 | D0AY9Q |  |
0.263 | ||
| ENC001729 |  |
0.386 | D0UE9X |  |
0.261 | ||
| ENC000254 |  |
0.385 | D0XN8C |  |
0.254 | ||
| ENC001025 |  |
0.385 | D0E4WR |  |
0.250 | ||
| ENC000250 |  |
0.378 | D0Z5BC |  |
0.245 | ||
| ENC000270 |  |
0.375 | D0O1TC |  |
0.240 | ||