NPs Basic Information
|
Name |
10-Methyl-1-undecene
|
| Molecular Formula | C12H24 | |
| IUPAC Name* |
10-methylundec-1-ene
|
|
| SMILES |
CC(C)CCCCCCCC=C
|
|
| InChI |
InChI=1S/C12H24/c1-4-5-6-7-8-9-10-11-12(2)3/h4,12H,1,5-11H2,2-3H3
|
|
| InChIKey |
AQLBDEAOQUJAIE-UHFFFAOYSA-N
|
|
| Synonyms |
10-Methyl-1-undecene; Isododecene; 1-Undecene, 10-methyl-; 22370-55-4; 10-methyl-undec-1-ene; 10-methylundec-1-ene; 10-Methyl-1-undecene #; DTXSID20334197; AKOS006275656
|
|
| CAS | 22370-55-4 | |
| PubChem CID | 519941 | |
| 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: | 168.32 | ALogp: | 6.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.352 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.404 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.082 |
| 30% Bioavailability (F30%): | 0.561 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 97.61% |
| Volume Distribution (VD): | 1.34 | Fu: | 3.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.843 | CYP1A2-substrate: | 0.308 |
| CYP2C19-inhibitor: | 0.625 | CYP2C19-substrate: | 0.514 |
| CYP2C9-inhibitor: | 0.485 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.526 | CYP3A4-substrate: | 0.143 |
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ADMET: Excretion
| Clearance (CL): | 5.744 | Half-life (T1/2): | 0.166 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.232 |
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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 | ||
| ENC000460 |  |
0.649 | D0Z5BC |  |
0.500 | ||
| ENC001154 |  |
0.615 | D0G2KD |  |
0.284 | ||
| ENC000558 |  |
0.610 | D0E4WR |  |
0.283 | ||
| ENC000455 |  |
0.600 | D0Y8DP |  |
0.276 | ||
| ENC000459 |  |
0.579 | D05QNO |  |
0.266 | ||
| ENC001974 |  |
0.571 | D05ATI |  |
0.250 | ||
| ENC000490 |  |
0.568 | D0D9NY |  |
0.247 | ||
| ENC000273 |  |
0.558 | D0OR6A |  |
0.239 | ||
| ENC000647 |  |
0.535 | D0P1RL |  |
0.238 | ||
| ENC000510 |  |
0.522 | D0O1PH |  |
0.238 | ||