NPs Basic Information
|
Name |
1-Octadecene
|
| Molecular Formula | C18H36 | |
| IUPAC Name* |
octadec-1-ene
|
|
| SMILES |
CCCCCCCCCCCCCCCCC=C
|
|
| InChI |
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3
|
|
| InChIKey |
CCCMONHAUSKTEQ-UHFFFAOYSA-N
|
|
| Synonyms |
1-OCTADECENE; Octadec-1-ene; 112-88-9; OCTADECENE; alpha-Octadecene; .alpha.-Octadecene; Octadecene-1; H5ZUQ6V4AK; 27070-58-2; CHEBI:30824; NSC-66460; Alkenes, C14-20 .alpha.-; 1-Octadecene, analytical standard; Octadecylene alpha-; UNII-H5ZUQ6V4AK; 1-octadecen; alpha-octadecylene; octadeca-1-ene; 1-Octadene; Neodene 18; EINECS 204-012-9; EINECS 248-205-6; NSC 66460; Octadecylene .alpha.-; Octadecylene, .alpha.-; AI3-06521; OCTADECENE [INCI]; OCTADECENE, 1-; DSSTox_CID_6932; EC 204-012-9; EC 248-205-6; DSSTox_RID_78260; DSSTox_GSID_26932; CHEMBL3187417; DTXSID3026932; 1- octadecene, alpha- octadecene; NSC66460; Tox21_202739; 1-Octadecene, >=95.0% (GC); LMFA11000325; MFCD00009003; ZINC59696736; 1-Octadecene, technical grade, 90%; AKOS015904365; 1-Octadecene, technical, ~85% (GC); 1-octadecene [standard material for gc]; NCGC00260287-01; BS-42192; CAS-112-88-9; DB-041130; FT-0608173; O0008; S0348; F71291; J-002862; W-108634; Q10859725
|
|
| CAS | 112-88-9 | |
| PubChem CID | 8217 | |
| ChEMBL ID | CHEMBL3187417 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 252.5 | ALogp: | 10.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.218 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.833 | MDCK Permeability: | 0.00000987 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.183 |
| 30% Bioavailability (F30%): | 0.884 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 100.29% |
| Volume Distribution (VD): | 3.168 | Fu: | 1.10% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.243 | CYP1A2-substrate: | 0.184 |
| CYP2C19-inhibitor: | 0.369 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.106 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.343 | CYP2D6-substrate: | 0.203 |
| CYP3A4-inhibitor: | 0.408 | CYP3A4-substrate: | 0.053 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.337 | Half-life (T1/2): | 0.056 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.164 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.968 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.29 |
——————————————————————————————————————————
*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 | ||
| ENC000589 |  |
0.945 | D07ILQ |  |
0.600 | ||
| ENC000557 |  |
0.942 | D00AOJ |  |
0.587 | ||
| ENC000425 |  |
0.885 | D0Z5SM |  |
0.559 | ||
| ENC000573 |  |
0.827 | D00FGR |  |
0.530 | ||
| ENC000715 |  |
0.813 | D0O1PH |  |
0.494 | ||
| ENC000082 |  |
0.772 | D05ATI |  |
0.478 | ||
| ENC000427 |  |
0.772 | D0Z5BC |  |
0.419 | ||
| ENC000380 |  |
0.772 | D00STJ |  |
0.361 | ||
| ENC000475 |  |
0.769 | D0P1RL |  |
0.352 | ||
| ENC001707 |  |
0.746 | D0T9TJ |  |
0.351 | ||