NPs Basic Information
|
Name |
1-Iodotridecane
|
| Molecular Formula | C13H27I | |
| IUPAC Name* |
1-iodotridecane
|
|
| SMILES |
CCCCCCCCCCCCCI
|
|
| InChI |
InChI=1S/C13H27I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3
|
|
| InChIKey |
XGAMQNYEIPCUIZ-UHFFFAOYSA-N
|
|
| Synonyms |
1-Iodotridecane; Tridecyl iodide; 35599-77-0; TRIDECANE,1-IODO-; Tridecane, 1-iodo-; iodotridecane; 1-Iodotridecane #; SCHEMBL1373809; DTXSID60337940; E72422
|
|
| CAS | 35599-77-0 | |
| PubChem CID | 545617 | |
| 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: | 310.26 | ALogp: | 7.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.254 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.689 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.254 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.185 | Plasma Protein Binding (PPB): | 98.09% |
| Volume Distribution (VD): | 2.972 | Fu: | 1.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.612 | CYP1A2-substrate: | 0.215 |
| CYP2C19-inhibitor: | 0.499 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.142 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.191 | CYP2D6-substrate: | 0.118 |
| CYP3A4-inhibitor: | 0.193 | CYP3A4-substrate: | 0.068 |
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ADMET: Excretion
| Clearance (CL): | 3.994 | Half-life (T1/2): | 0.098 |
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ADMET: Toxicity
| hERG Blockers: | 0.17 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.497 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC000380 |  |
0.816 | D0Z5SM |  |
0.593 | ||
| ENC000422 |  |
0.778 | D05ATI |  |
0.582 | ||
| ENC000502 |  |
0.775 | D07ILQ |  |
0.538 | ||
| ENC000423 |  |
0.729 | D00AOJ |  |
0.486 | ||
| ENC000739 |  |
0.729 | D0O1PH |  |
0.452 | ||
| ENC000573 |  |
0.729 | D00FGR |  |
0.438 | ||
| ENC000607 |  |
0.729 | D05QNO |  |
0.397 | ||
| ENC000429 |  |
0.727 | D0P1RL |  |
0.388 | ||
| ENC000327 |  |
0.711 | D0Y8DP |  |
0.373 | ||
| ENC000421 |  |
0.711 | D0XN8C |  |
0.356 | ||