NPs Basic Information
|
Name |
5-Butylnonane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
5-butylnonane
|
|
| SMILES |
CCCCC(CCCC)CCCC
|
|
| InChI |
InChI=1S/C13H28/c1-4-7-10-13(11-8-5-2)12-9-6-3/h13H,4-12H2,1-3H3
|
|
| InChIKey |
YXSQPZMAIVSYDV-UHFFFAOYSA-N
|
|
| Synonyms |
5-Butylnonane; Nonane, 5-butyl-; 5-n-Butylnonane; 17312-63-9; Nonane,5-butyl-; NSC174945; DTXSID10306287; ZINC1716103; LMFA11000705; AKOS006332294; NSC-174945
|
|
| CAS | 17312-63-9 | |
| PubChem CID | 300476 | |
| 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: | 184.36 | ALogp: | 7.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.446 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.416 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.042 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.809 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.202 | Plasma Protein Binding (PPB): | 97.96% |
| Volume Distribution (VD): | 3.308 | Fu: | 1.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.61 | CYP1A2-substrate: | 0.44 |
| CYP2C19-inhibitor: | 0.564 | CYP2C19-substrate: | 0.631 |
| CYP2C9-inhibitor: | 0.324 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.388 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.376 | CYP3A4-substrate: | 0.106 |
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ADMET: Excretion
| Clearance (CL): | 6.321 | Half-life (T1/2): | 0.115 |
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ADMET: Toxicity
| hERG Blockers: | 0.151 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.093 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.704 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.117 |
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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 | ||
| ENC001126 |  |
0.568 | D0X4FM |  |
0.354 | ||
| ENC000628 |  |
0.511 | D03LGY |  |
0.309 | ||
| ENC001235 |  |
0.500 | D0Y3KG |  |
0.265 | ||
| ENC000594 |  |
0.500 | D00MLW |  |
0.263 | ||
| ENC001248 |  |
0.479 | D06ORU |  |
0.256 | ||
| ENC001132 |  |
0.479 | D02MLW |  |
0.241 | ||
| ENC001155 |  |
0.469 | D05ATI |  |
0.239 | ||
| ENC001148 |  |
0.468 | D0AY9Q |  |
0.238 | ||
| ENC000519 |  |
0.467 | D0ZI4H |  |
0.223 | ||
| ENC000813 |  |
0.448 | D0D9NY |  |
0.222 | ||