NPs Basic Information
|
Name |
(E)-2-Propyl-2-pentenal
|
| Molecular Formula | C8H14O | |
| IUPAC Name* |
(E)-2-propylpent-2-enal
|
|
| SMILES |
CCC/C(=C\CC)/C=O
|
|
| InChI |
InChI=1S/C8H14O/c1-3-5-8(7-9)6-4-2/h5,7H,3-4,6H2,1-2H3/b8-5+
|
|
| InChIKey |
MNHCJHYRMCOVRZ-VMPITWQZSA-N
|
|
| Synonyms |
Ethylpropylacroleine; (E)-2-Propyl-2-pentenal; SCHEMBL7042762
|
|
| CAS | NA | |
| PubChem CID | 22819492 | |
| 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: | 126.2 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.418 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.3 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.062 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 64.34% |
| Volume Distribution (VD): | 0.907 | Fu: | 27.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.827 | CYP1A2-substrate: | 0.91 |
| CYP2C19-inhibitor: | 0.355 | CYP2C19-substrate: | 0.826 |
| CYP2C9-inhibitor: | 0.09 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.777 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 6.348 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.075 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.06 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.237 |
| Skin Sensitization: | 0.445 | Carcinogencity: | 0.556 |
| Eye Corrosion: | 0.965 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.866 |
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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 | ||
| ENC001787 |  |
0.636 | D0Y3KG |  |
0.250 | ||
| ENC000226 |  |
0.364 | D0CT4D |  |
0.185 | ||
| ENC000232 |  |
0.324 | D01QLH |  |
0.179 | ||
| ENC001004 |  |
0.316 | D08EVN |  |
0.169 | ||
| ENC000656 |  |
0.313 | D0Y4AW |  |
0.167 | ||
| ENC000738 |  |
0.308 | D0EP8X |  |
0.167 | ||
| ENC000245 |  |
0.308 | D0O3AB |  |
0.164 | ||
| ENC001698 |  |
0.308 | D0OL6O |  |
0.163 | ||
| ENC000685 |  |
0.306 | D0M1PQ |  |
0.163 | ||
| ENC000018 |  |
0.300 | D0G2MW |  |
0.163 | ||