NPs Basic Information
|
Name |
1-Fluorononane
|
| Molecular Formula | C9H19F | |
| IUPAC Name* |
1-fluorononane
|
|
| SMILES |
CCCCCCCCCF
|
|
| InChI |
InChI=1S/C9H19F/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3
|
|
| InChIKey |
ITPAUTYYXIENLO-UHFFFAOYSA-N
|
|
| Synonyms |
1-FLUORONONANE; 463-18-3; n-Nonyl fluoride; Nonyl fluoride; Nonane, 1-fluoro-; BRN 1733620; SCHEMBL45326; DTXSID90196789; ZINC2040563; MFCD00000455; AKOS007930382; FT-0607786
|
|
| CAS | 463-18-3 | |
| PubChem CID | 10029 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
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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: | 146.25 | ALogp: | 5.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.545 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.654 |
| 30% Bioavailability (F30%): | 0.91 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.849 | Plasma Protein Binding (PPB): | 96.56% |
| Volume Distribution (VD): | 2.913 | Fu: | 3.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.532 |
| CYP2C19-inhibitor: | 0.547 | CYP2C19-substrate: | 0.251 |
| CYP2C9-inhibitor: | 0.336 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.328 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 7.639 | Half-life (T1/2): | 0.201 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.32 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.937 | Maximum Recommended Daily Dose: | 0.321 |
| Skin Sensitization: | 0.441 | Carcinogencity: | 0.846 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.983 |
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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 | ||
| ENC000327 |  |
0.757 | D05ATI |  |
0.442 | ||
| ENC000317 |  |
0.697 | D0Z5BC |  |
0.391 | ||
| ENC000493 |  |
0.697 | D0Z5SM |  |
0.390 | ||
| ENC000542 |  |
0.697 | D0Y8DP |  |
0.380 | ||
| ENC000739 |  |
0.651 | D03ZJE |  |
0.359 | ||
| ENC000267 |  |
0.639 | D07ILQ |  |
0.354 | ||
| ENC000473 |  |
0.639 | D0XN8C |  |
0.338 | ||
| ENC000720 |  |
0.639 | D05QNO |  |
0.333 | ||
| ENC000455 |  |
0.639 | D0O1PH |  |
0.324 | ||
| ENC000502 |  |
0.639 | D0AY9Q |  |
0.321 | ||