NPs Basic Information
|
Name |
Cyclotridecane
|
| Molecular Formula | C13H26 | |
| IUPAC Name* |
cyclotridecane
|
|
| SMILES |
C1CCCCCCCCCCCC1
|
|
| InChI |
InChI=1S/C13H26/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1-13H2
|
|
| InChIKey |
UEVXKGPJXXDGCX-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclotridecane; 295-02-3; DTXSID50183695; ZINC90755240; AKOS006274360; FT-0693191; Q7485801
|
|
| CAS | 295-02-3 | |
| PubChem CID | 136145 | |
| 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: | 182.35 | ALogp: | 7.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.47 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.821 | MDCK Permeability: | 0.00001470 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.243 |
| 30% Bioavailability (F30%): | 0.994 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.34 | Plasma Protein Binding (PPB): | 97.55% |
| Volume Distribution (VD): | 3.389 | Fu: | 1.57% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.564 | CYP1A2-substrate: | 0.197 |
| CYP2C19-inhibitor: | 0.451 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.141 | CYP2D6-substrate: | 0.1 |
| CYP3A4-inhibitor: | 0.151 | CYP3A4-substrate: | 0.052 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.929 | Half-life (T1/2): | 0.102 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.187 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.379 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.044 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.853 |
——————————————————————————————————————————
*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 | ||
| ENC000324 |  |
0.923 | D00SBN |  |
0.303 | ||
| ENC000323 |  |
0.769 | D08VSI |  |
0.244 | ||
| ENC000840 |  |
0.686 | D0S5NG |  |
0.236 | ||
| ENC001146 |  |
0.650 | D0N3PE |  |
0.234 | ||
| ENC001017 |  |
0.648 | D07XJM |  |
0.214 | ||
| ENC001147 |  |
0.542 | D09GFL |  |
0.209 | ||
| ENC000251 |  |
0.462 | D0L0MK |  |
0.200 | ||
| ENC001230 |  |
0.364 | D02LRQ |  |
0.174 | ||
| ENC000170 |  |
0.316 | D0R1WR |  |
0.174 | ||
| ENC005710 |  |
0.264 | D0U3CR |  |
0.174 | ||