NPs Basic Information
|
Name |
9-Nonadecene
|
| Molecular Formula | C19H38 | |
| IUPAC Name* |
(E)-nonadec-9-ene
|
|
| SMILES |
CCCCCCCCC/C=C/CCCCCCCC
|
|
| InChI |
InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18H2,1-2H3/b19-17+
|
|
| InChIKey |
UTPZTNSPDTWUBY-HTXNQAPBSA-N
|
|
| Synonyms |
9-Nonadecene; (E)-9-Nonadecene; (9E)-9-Nonadecene #; 31035-07-1; DTXSID90880858; LMFA11000562
|
|
| CAS | 31035-07-1 | |
| PubChem CID | 5364436 | |
| ChEMBL ID | NA |
*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: | 266.5 | ALogp: | 9.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.212 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.91 | MDCK Permeability: | 0.00001080 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.263 |
| 30% Bioavailability (F30%): | 0.994 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 100.17% |
| Volume Distribution (VD): | 5.234 | Fu: | 1.08% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.2 | CYP1A2-substrate: | 0.182 |
| CYP2C19-inhibitor: | 0.335 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.484 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.253 | CYP3A4-substrate: | 0.038 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.125 | Half-life (T1/2): | 0.16 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.223 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.069 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.087 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.179 |
——————————————————————————————————————————
*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 | ||
| ENC001706 |  |
0.948 | D0O1PH |  |
0.658 | ||
| ENC001691 |  |
0.911 | D07ILQ |  |
0.494 | ||
| ENC001689 |  |
0.902 | D0Z5SM |  |
0.493 | ||
| ENC001692 |  |
0.883 | D05ATI |  |
0.457 | ||
| ENC001690 |  |
0.836 | D0O1TC |  |
0.457 | ||
| ENC001708 |  |
0.821 | D00AOJ |  |
0.452 | ||
| ENC001672 |  |
0.750 | D00FGR |  |
0.429 | ||
| ENC001686 |  |
0.746 | D0OR6A |  |
0.417 | ||
| ENC001685 |  |
0.741 | D0T9TJ |  |
0.404 | ||
| ENC001707 |  |
0.738 | D0UE9X |  |
0.383 | ||