NPs Basic Information
|
Name |
1-Hexadecene
|
| Molecular Formula | C16H32 | |
| IUPAC Name* |
hexadec-1-ene
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|
| SMILES |
CCCCCCCCCCCCCCC=C
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|
| InChI |
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
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|
| InChIKey |
GQEZCXVZFLOKMC-UHFFFAOYSA-N
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|
| Synonyms |
1-Hexadecene; 629-73-2; Hexadec-1-ene; Cetene; 1-Cetene; Hexadecylene-1; Hexadecene; Cetylene; 1-n-Hexadecene; N-HEXADEC-1-ENE; alpha-Hexadecene; alpha-Hexadecylene; .alpha.-Hexadecene; NSC 60602; CHEBI:77507; 97T015M2UX; NSC-60602; Gulftene 16; Dialene 16; Alkenes, C14-18 .alpha.-; 1-Hexadecene, analytical standard; Hexadecene, 1-; HSDB 5730; EINECS 211-105-8; UNII-97T015M2UX; AI3-06556; Hexadecene-1; UNII-38H8547VP0; Neodene 16; EINECS 248-131-4; MFCD00008991; 26952-14-7; DSSTox_CID_7269; EC 211-105-8; EC 248-131-4; DSSTox_RID_78380; DSSTox_GSID_27269; 1-Hexadecene, >=98.5%; CHEMBL3182381; DTXSID1027269; N-HEXADEC-1-ENE [HSDB]; NSC60602; Tox21_202748; ZINC59511024; 1-Hexadecene, technical grade, 92%; AKOS015902424; 38H8547VP0; NCGC00260296-01; CAS-629-73-2; LS-14545; 1-Hexadecene 10 microg/mL in Cyclohexane; 1-Hexadecene, puriss., >=99.0% (GC); 1-(4-bromo-1-phenylbutyl)-4-fluorobenzene; CS-0158002; FT-0607883; H0323; H0610; E81957; Q27147084
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|
| CAS | 629-73-2 | |
| PubChem CID | 12395 | |
| ChEMBL ID | CHEMBL3182381 |
*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: | 8.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.256 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.736 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.227 |
| 30% Bioavailability (F30%): | 0.83 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.317 | Plasma Protein Binding (PPB): | 99.88% |
| Volume Distribution (VD): | 2.649 | Fu: | 1.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.44 | CYP1A2-substrate: | 0.197 |
| CYP2C19-inhibitor: | 0.456 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.148 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.306 | CYP2D6-substrate: | 0.286 |
| CYP3A4-inhibitor: | 0.485 | CYP3A4-substrate: | 0.066 |
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ADMET: Excretion
| Clearance (CL): | 4.409 | Half-life (T1/2): | 0.081 |
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ADMET: Toxicity
| hERG Blockers: | 0.124 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.964 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.321 |
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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 | ||
| ENC000557 |  |
0.939 | D0Z5SM |  |
0.613 | ||
| ENC000573 |  |
0.935 | D07ILQ |  |
0.559 | ||
| ENC000283 |  |
0.885 | D05ATI |  |
0.525 | ||
| ENC000475 |  |
0.870 | D00AOJ |  |
0.507 | ||
| ENC000589 |  |
0.836 | D0O1PH |  |
0.493 | ||
| ENC000510 |  |
0.804 | D0Z5BC |  |
0.464 | ||
| ENC000739 |  |
0.745 | D00FGR |  |
0.458 | ||
| ENC000607 |  |
0.745 | D0P1RL |  |
0.376 | ||
| ENC000423 |  |
0.745 | D05QNO |  |
0.362 | ||
| ENC000273 |  |
0.739 | D0T9TJ |  |
0.346 | ||