NPs Basic Information
|
Name |
(Z)-2-propylhept-2-enal
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
(Z)-2-propylhept-2-enal
|
|
| SMILES |
CCCC/C=C(/CCC)\C=O
|
|
| InChI |
InChI=1S/C10H18O/c1-3-5-6-8-10(9-11)7-4-2/h8-9H,3-7H2,1-2H3/b10-8-
|
|
| InChIKey |
GADNZGQWPNTMCH-NTMALXAHSA-N
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|
| Synonyms |
2-Heptenal, 2-propyl-; 2-Propyl-2-heptenal; 34880-43-8; (Z)-2-propylhept-2-enal; EINECS 252-268-5; (Z)-2-Propyl-2-heptenal; SCHEMBL381857; DTXSID2067876; SCHEMBL16179051; ZINC4521811
|
|
| CAS | 34880-43-8 | |
| PubChem CID | 6386353 | |
| 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: | 154.25 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.322 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.284 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.757 |
| 30% Bioavailability (F30%): | 0.697 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.994 | Plasma Protein Binding (PPB): | 94.93% |
| Volume Distribution (VD): | 1.238 | Fu: | 3.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.94 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.577 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.295 | CYP2C9-substrate: | 0.641 |
| CYP2D6-inhibitor: | 0.13 | CYP2D6-substrate: | 0.353 |
| CYP3A4-inhibitor: | 0.101 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 5.061 | Half-life (T1/2): | 0.51 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.895 |
| Drug-inuced Liver Injury (DILI): | 0.202 | AMES Toxicity: | 0.941 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.725 | Carcinogencity: | 0.844 |
| Eye Corrosion: | 0.971 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.894 |
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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 | ||
| ENC002437 |  |
0.636 | D0Y3KG |  |
0.273 | ||
| ENC000738 |  |
0.425 | D01QLH |  |
0.238 | ||
| ENC000245 |  |
0.425 | D0UE9X |  |
0.225 | ||
| ENC001025 |  |
0.385 | D0AY9Q |  |
0.220 | ||
| ENC000232 |  |
0.378 | D0O1TC |  |
0.208 | ||
| ENC001654 |  |
0.368 | D0O3AB |  |
0.207 | ||
| ENC001668 |  |
0.364 | D0Z5BC |  |
0.200 | ||
| ENC000254 |  |
0.350 | D0FD0H |  |
0.200 | ||
| ENC000371 |  |
0.350 | D0O1PH |  |
0.200 | ||
| ENC001598 |  |
0.349 | D06ORU |  |
0.195 | ||