NPs Basic Information
|
Name |
1-Iododecane
|
| Molecular Formula | C10H21I | |
| IUPAC Name* |
1-iododecane
|
|
| SMILES |
CCCCCCCCCCI
|
|
| InChI |
InChI=1S/C10H21I/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
|
|
| InChIKey |
SKIDNYUZJPMKFC-UHFFFAOYSA-N
|
|
| Synonyms |
1-IODODECANE; 2050-77-3; Decane, 1-iodo-; Decyl iodide; n-Decyl iodide; 1-iodo-decane; EINECS 218-104-1; iododecane; 1-iodanyldecane; 1-Decyl iodide; 1-Iod0decane; 1-Iododecane, 98%; SCHEMBL527258; DTXSID9062142; ZINC2038948; MFCD00001085; AKOS009031584; AS-56656; CS-0196431; FT-0607956; I0494; EN300-19408; D95272; A814620; J-013368; F0001-0726
|
|
| CAS | 2050-77-3 | |
| PubChem CID | 16314 | |
| 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: | 268.18 | ALogp: | 6.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.329 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.506 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.349 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.687 | Plasma Protein Binding (PPB): | 96.73% |
| Volume Distribution (VD): | 2.383 | Fu: | 3.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.918 | CYP1A2-substrate: | 0.435 |
| CYP2C19-inhibitor: | 0.603 | CYP2C19-substrate: | 0.179 |
| CYP2C9-inhibitor: | 0.285 | CYP2C9-substrate: | 0.911 |
| CYP2D6-inhibitor: | 0.101 | CYP2D6-substrate: | 0.195 |
| CYP3A4-inhibitor: | 0.145 | CYP3A4-substrate: | 0.098 |
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ADMET: Excretion
| Clearance (CL): | 4.117 | Half-life (T1/2): | 0.175 |
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ADMET: Toxicity
| hERG Blockers: | 0.102 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.411 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.118 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.854 | Carcinogencity: | 0.156 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC000542 |  |
0.903 | D05ATI |  |
0.500 | ||
| ENC001240 |  |
0.775 | D0Z5SM |  |
0.441 | ||
| ENC000473 |  |
0.722 | D0Y8DP |  |
0.440 | ||
| ENC000274 |  |
0.667 | D07ILQ |  |
0.400 | ||
| ENC000273 |  |
0.667 | D05QNO |  |
0.386 | ||
| ENC000272 |  |
0.667 | D0Z5BC |  |
0.367 | ||
| ENC000621 |  |
0.667 | D0O1PH |  |
0.366 | ||
| ENC000275 |  |
0.667 | D03ZJE |  |
0.364 | ||
| ENC000493 |  |
0.639 | D0XN8C |  |
0.364 | ||
| ENC000330 |  |
0.639 | D00AOJ |  |
0.361 | ||