NPs Basic Information
|
Name |
3-Hexadecene, (Z)-
|
| Molecular Formula | C16H32 | |
| IUPAC Name* |
(Z)-hexadec-3-ene
|
|
| SMILES |
CCCCCCCCCCCC/C=C\CC
|
|
| InChI |
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-16H2,1-2H3/b7-5-
|
|
| InChIKey |
QIZDLUWRENVVJW-ALCCZGGFSA-N
|
|
| Synonyms |
3-Hexadecene, (Z)-; cis-3-Hexadecene; (3Z)-3-Hexadecene; 3-Hexadecene, (3Z)-; (Z)-3-Hexadecene; 34303-81-6; U767201ISR; UNII-U767201ISR; Q27290783
|
|
| CAS | 34303-81-6 | |
| PubChem CID | 5364494 | |
| 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: | -4.767 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.755 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.242 | Plasma Protein Binding (PPB): | 98.77% |
| Volume Distribution (VD): | 4.386 | Fu: | 1.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.4 | CYP1A2-substrate: | 0.228 |
| CYP2C19-inhibitor: | 0.437 | CYP2C19-substrate: | 0.11 |
| CYP2C9-inhibitor: | 0.168 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.475 | CYP2D6-substrate: | 0.451 |
| CYP3A4-inhibitor: | 0.351 | CYP3A4-substrate: | 0.08 |
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ADMET: Excretion
| Clearance (CL): | 4.329 | Half-life (T1/2): | 0.496 |
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ADMET: Toxicity
| hERG Blockers: | 0.312 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.982 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.589 |
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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 | ||
| ENC001655 |  |
0.804 | D0O1PH |  |
0.556 | ||
| ENC001707 |  |
0.793 | D05ATI |  |
0.525 | ||
| ENC001691 |  |
0.782 | D0Z5SM |  |
0.493 | ||
| ENC001681 |  |
0.741 | D07ILQ |  |
0.452 | ||
| ENC001690 |  |
0.736 | D0O1TC |  |
0.434 | ||
| ENC001644 |  |
0.720 | D00AOJ |  |
0.413 | ||
| ENC001706 |  |
0.705 | D0OR6A |  |
0.396 | ||
| ENC001692 |  |
0.705 | D00FGR |  |
0.391 | ||
| ENC000421 |  |
0.694 | D05QNO |  |
0.382 | ||
| ENC000422 |  |
0.686 | D0UE9X |  |
0.355 | ||