NPs Basic Information
|
Name |
7-Hexadecene, (Z)-
|
| Molecular Formula | C16H32 | |
| IUPAC Name* |
(Z)-hexadec-7-ene
|
|
| SMILES |
CCCCCCCC/C=C\CCCCCC
|
|
| InChI |
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16H2,1-2H3/b15-13-
|
|
| InChIKey |
JZPUSPPFVAJNGY-SQFISAMPSA-N
|
|
| Synonyms |
7-Hexadecene, (Z)-; 7-Hexadecene, (7Z)-; (7Z)-7-Hexadecene; cis-7-Hexadecene; 35507-09-6; (Z)-7-Hexadecene; 2NFJ2J817O; (Z)-hexadec-7-ene; UNII-2NFJ2J817O; (7Z)-Hexadec-7-ene; DTXSID90880853; Q27255109
|
|
| CAS | 35507-09-6 | |
| PubChem CID | 5364564 | |
| 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: | 224.42 | ALogp: | 7.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.271 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.853 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.244 | Plasma Protein Binding (PPB): | 98.80% |
| Volume Distribution (VD): | 4.36 | Fu: | 1.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.398 | CYP1A2-substrate: | 0.226 |
| CYP2C19-inhibitor: | 0.438 | CYP2C19-substrate: | 0.129 |
| CYP2C9-inhibitor: | 0.175 | CYP2C9-substrate: | 0.949 |
| CYP2D6-inhibitor: | 0.473 | CYP2D6-substrate: | 0.45 |
| CYP3A4-inhibitor: | 0.345 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 4.309 | Half-life (T1/2): | 0.582 |
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ADMET: Toxicity
| hERG Blockers: | 0.317 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.983 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.552 |
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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 | ||
| ENC001695 |  |
0.870 | D0O1PH |  |
0.577 | ||
| ENC001681 |  |
0.836 | D0O1TC |  |
0.514 | ||
| ENC001691 |  |
0.815 | D0OR6A |  |
0.460 | ||
| ENC001706 |  |
0.793 | D05ATI |  |
0.431 | ||
| ENC001677 |  |
0.766 | D0UE9X |  |
0.431 | ||
| ENC001694 |  |
0.759 | D0Z5SM |  |
0.408 | ||
| ENC001689 |  |
0.754 | D07ILQ |  |
0.377 | ||
| ENC001693 |  |
0.739 | D00AOJ |  |
0.345 | ||
| ENC001685 |  |
0.736 | D09SRR |  |
0.344 | ||
| ENC001692 |  |
0.733 | D0Z5BC |  |
0.344 | ||