NPs Basic Information
|
Name |
1-Iodo-2-methylundecane
|
| Molecular Formula | C12H25I | |
| IUPAC Name* |
1-iodo-2-methylundecane
|
|
| SMILES |
CCCCCCCCCC(C)CI
|
|
| InChI |
InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3
|
|
| InChIKey |
RTWBFGUVCAVDFO-UHFFFAOYSA-N
|
|
| Synonyms |
1-Iodo-2-methylundecane; 73105-67-6; Undecane,1-iodo-2-methyl-; 1-iodo-2-methyl-undecane; SCHEMBL16046820; CHEBI:84222; DTXSID00337929; Q27157593
|
|
| CAS | 73105-67-6 | |
| PubChem CID | 545590 | |
| 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: | 296.23 | ALogp: | 7.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.3 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.499 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.263 |
| 30% Bioavailability (F30%): | 0.921 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.481 | Plasma Protein Binding (PPB): | 97.57% |
| Volume Distribution (VD): | 2.695 | Fu: | 2.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.841 | CYP1A2-substrate: | 0.325 |
| CYP2C19-inhibitor: | 0.553 | CYP2C19-substrate: | 0.228 |
| CYP2C9-inhibitor: | 0.335 | CYP2C9-substrate: | 0.89 |
| CYP2D6-inhibitor: | 0.172 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.182 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 4.672 | Half-life (T1/2): | 0.117 |
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ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.065 |
| Drug-inuced Liver Injury (DILI): | 0.716 | AMES Toxicity: | 0.096 |
| Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.939 | Carcinogencity: | 0.136 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.928 |
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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 | ||
| ENC000850 |  |
0.705 | D05ATI |  |
0.407 | ||
| ENC000558 |  |
0.683 | D0G2KD |  |
0.380 | ||
| ENC001155 |  |
0.674 | D0Z5SM |  |
0.364 | ||
| ENC000490 |  |
0.674 | D0Y8DP |  |
0.351 | ||
| ENC000542 |  |
0.641 | D03ZJE |  |
0.338 | ||
| ENC000502 |  |
0.634 | D07ILQ |  |
0.333 | ||
| ENC000517 |  |
0.620 | D0Z5BC |  |
0.333 | ||
| ENC000797 |  |
0.610 | D05QNO |  |
0.333 | ||
| ENC001156 |  |
0.609 | D0P1RL |  |
0.321 | ||
| ENC001148 |  |
0.605 | D0XN8C |  |
0.319 | ||