NPs Basic Information
|
Name |
3-Ethylidene-2-methyl-1-hexen-4-yne
|
| Molecular Formula | C9H12 | |
| IUPAC Name* |
3-ethylidene-2-methylhex-1-en-4-yne
|
|
| SMILES |
CC=C(C#CC)C(=C)C
|
|
| InChI |
InChI=1S/C9H12/c1-5-7-9(6-2)8(3)4/h6H,3H2,1-2,4H3
|
|
| InChIKey |
DBSQLZWKOSYUAZ-UHFFFAOYSA-N
|
|
| Synonyms |
3-ethylidene-2-methyl-1-hexen-4-yne
|
|
| CAS | NA | |
| PubChem CID | 534155 | |
| 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: | 120.19 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.368 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.242 | MDCK Permeability: | 0.00002060 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.928 | Plasma Protein Binding (PPB): | 84.99% |
| Volume Distribution (VD): | 2.345 | Fu: | 5.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.896 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.913 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.642 | CYP2C9-substrate: | 0.302 |
| CYP2D6-inhibitor: | 0.092 | CYP2D6-substrate: | 0.377 |
| CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.293 |
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ADMET: Excretion
| Clearance (CL): | 10.529 | Half-life (T1/2): | 0.625 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.829 |
| Drug-inuced Liver Injury (DILI): | 0.717 | AMES Toxicity: | 0.104 |
| Rat Oral Acute Toxicity: | 0.138 | Maximum Recommended Daily Dose: | 0.161 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.722 |
| Eye Corrosion: | 0.98 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.951 |
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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 | ||
| ENC001310 |  |
0.353 | D0FM2P |  |
0.154 | ||
| ENC000879 |  |
0.250 | D0F1GS |  |
0.143 | ||
| ENC001556 |  |
0.243 | D0Z4NI |  |
0.143 | ||
| ENC001629 |  |
0.226 | D0M1PQ |  |
0.140 | ||
| ENC001732 |  |
0.225 | D0H6VY |  |
0.135 | ||
| ENC001718 |  |
0.225 | D0ZK8H |  |
0.132 | ||
| ENC001037 |  |
0.222 | D0G4JI |  |
0.125 | ||
| ENC001203 |  |
0.216 | D0Q9HF |  |
0.116 | ||
| ENC000532 |  |
0.212 | D0A7MY |  |
0.114 | ||
| ENC000313 |  |
0.212 | D04MWJ |  |
0.111 | ||