NPs Basic Information
|
Name |
Benzene, 3-pentenyl-, (Z)-
|
| Molecular Formula | C11H14 | |
| IUPAC Name* |
[(Z)-pent-3-enyl]benzene
|
|
| SMILES |
C/C=C\CCC1=CC=CC=C1
|
|
| InChI |
InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h2-4,6-7,9-10H,5,8H2,1H3/b3-2-
|
|
| InChIKey |
GLXIHKLBZUKOLW-IHWYPQMZSA-N
|
|
| Synonyms |
Benzene, 3-pentenyl-, (Z)-; [(Z)-pent-3-enyl]benzene; 2-Pentene, 5-phenyl-, (Z)-; 16487-65-3; (3Z)-3-Pentenylbenzene; (Z)-5-Phenyl-2-pentene; (3Z)-3-Pentenylbenzene #; [(Z)-pent-3-enyl]-benzene; (3Z)-3-Penten-1-ylbenzene; DTXSID80881233; ZINC95933147
|
|
| CAS | 16487-65-3 | |
| PubChem CID | 5368251 | |
| 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: | 146.23 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.566 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.437 | MDCK Permeability: | 0.00002630 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.951 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 95.10% |
| Volume Distribution (VD): | 2.401 | Fu: | 3.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.955 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.835 | CYP2C19-substrate: | 0.295 |
| CYP2C9-inhibitor: | 0.336 | CYP2C9-substrate: | 0.519 |
| CYP2D6-inhibitor: | 0.265 | CYP2D6-substrate: | 0.758 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.322 |
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ADMET: Excretion
| Clearance (CL): | 8.584 | Half-life (T1/2): | 0.873 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.116 |
| Skin Sensitization: | 0.917 | Carcinogencity: | 0.313 |
| Eye Corrosion: | 0.931 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.127 |
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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 | ||
| ENC000217 |  |
0.611 | D0P9AC |  |
0.525 | ||
| ENC000128 |  |
0.568 | D05OIS |  |
0.486 | ||
| ENC000203 |  |
0.528 | D0T3LF |  |
0.463 | ||
| ENC000216 |  |
0.500 | D05BMG |  |
0.463 | ||
| ENC000004 |  |
0.500 | D0P2GK |  |
0.457 | ||
| ENC000779 |  |
0.500 | D0U0RZ |  |
0.442 | ||
| ENC000693 |  |
0.500 | D0R0UJ |  |
0.435 | ||
| ENC000053 |  |
0.487 | D0P6UB |  |
0.432 | ||
| ENC000205 |  |
0.486 | D0G1OZ |  |
0.413 | ||
| ENC000014 |  |
0.486 | D0S2UG |  |
0.392 | ||