NPs Basic Information
|
Name |
2-Isopropyl-1,4-hexadiene
|
| Molecular Formula | C9H16 | |
| IUPAC Name* |
(E)-6-methyl-5-methylidenehept-2-ene
|
|
| SMILES |
C/C=C/CC(=C)C(C)C
|
|
| InChI |
InChI=1S/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+
|
|
| InChIKey |
KKKHJDOOIQCWIL-AATRIKPKSA-N
|
|
| Synonyms |
2-Isopropyl-1,4-hexadiene; (E)-Salvene; Salvene; (E)-6-methyl-5-methylidenehept-2-ene; CHEBI:187185; trans-2-methyl-3-methylenehept-5-ene; 6-Methyl-5-methylene-2-heptene, 9CI; (2E)-6-methyl-5-methylidenehept-2-ene; Q67865675
|
|
| CAS | NA | |
| PubChem CID | 6429324 | |
| 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: | 124.22 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.5 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.298 | MDCK Permeability: | 0.00003120 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.413 |
| 30% Bioavailability (F30%): | 0.723 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.967 | Plasma Protein Binding (PPB): | 95.20% |
| Volume Distribution (VD): | 2.481 | Fu: | 6.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.583 | CYP1A2-substrate: | 0.63 |
| CYP2C19-inhibitor: | 0.101 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.716 |
| CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.743 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.244 |
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ADMET: Excretion
| Clearance (CL): | 7.92 | Half-life (T1/2): | 0.426 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.287 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.158 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.204 |
| Eye Corrosion: | 0.926 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.032 |
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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 | ||
| ENC001037 |  |
0.375 | D0M1PQ |  |
0.195 | ||
| ENC000959 |  |
0.357 | D0ZK8H |  |
0.194 | ||
| ENC001203 |  |
0.286 | D0T3NY |  |
0.164 | ||
| ENC001734 |  |
0.275 | D07ZTO |  |
0.163 | ||
| ENC001735 |  |
0.275 | D04MWJ |  |
0.163 | ||
| ENC000186 |  |
0.265 | D00WUF |  |
0.159 | ||
| ENC000382 |  |
0.250 | D03ZFG |  |
0.155 | ||
| ENC000237 |  |
0.250 | D0U5CE |  |
0.151 | ||
| ENC000771 |  |
0.250 | D03LGG |  |
0.151 | ||
| ENC001683 |  |
0.250 | D05TMQ |  |
0.148 | ||