NPs Basic Information
|
Name |
2,4-Dimethyl-2,3-heptadien-5-yne
|
| Molecular Formula | C9H12 | |
| IUPAC Name* |
NA
|
|
| SMILES |
CC#CC(=C=C(C)C)C
|
|
| InChI |
InChI=1S/C9H12/c1-5-6-9(4)7-8(2)3/h1-4H3
|
|
| InChIKey |
YUKGHMGVSMIARU-UHFFFAOYSA-N
|
|
| Synonyms |
2,4-Dimethyl-2,3-heptadien-5-yne; 41898-89-9; 2,3-Heptadien-5-yne, 2,4-dimethyl-; 2,4-Dimethyl-2,3-heptadien-5-yne #
|
|
| CAS | NA | |
| PubChem CID | 570698 | |
| 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: | 2.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.34 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.27 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.07 |
| 30% Bioavailability (F30%): | 0.854 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.948 | Plasma Protein Binding (PPB): | 85.35% |
| Volume Distribution (VD): | 2.051 | Fu: | 7.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.767 | CYP1A2-substrate: | 0.794 |
| CYP2C19-inhibitor: | 0.578 | CYP2C19-substrate: | 0.885 |
| CYP2C9-inhibitor: | 0.092 | CYP2C9-substrate: | 0.181 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.4 |
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ADMET: Excretion
| Clearance (CL): | 8.591 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.808 |
| Drug-inuced Liver Injury (DILI): | 0.691 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.801 | Maximum Recommended Daily Dose: | 0.634 |
| Skin Sensitization: | 0.969 | Carcinogencity: | 0.454 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.925 |
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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 | ||
| ENC001189 |  |
0.353 | D0Z4NI |  |
0.176 | ||
| ENC000313 |  |
0.250 | D0F1GS |  |
0.176 | ||
| ENC001718 |  |
0.225 | D0M1PQ |  |
0.167 | ||
| ENC001732 |  |
0.225 | D0FM2P |  |
0.154 | ||
| ENC000526 |  |
0.195 | D0Q6DX |  |
0.148 | ||
| ENC001568 |  |
0.195 | D0Q9HF |  |
0.143 | ||
| ENC001719 |  |
0.188 | D04MWJ |  |
0.136 | ||
| ENC001720 |  |
0.188 | D0ZK8H |  |
0.132 | ||
| ENC001434 |  |
0.182 | D0G4JI |  |
0.125 | ||
| ENC001424 |  |
0.182 | D05XQE |  |
0.122 | ||