NPs Basic Information
|
Name |
7H-benzocycloheptene
|
| Molecular Formula | C11H10 | |
| IUPAC Name* |
7H-benzo[7]annulene
|
|
| SMILES |
C1C=CC2=CC=CC=C2C=C1
|
|
| InChI |
InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2
|
|
| InChIKey |
AATMCCVYMZDTCD-UHFFFAOYSA-N
|
|
| Synonyms |
7H-benzocycloheptene; 7H-benzo[7]annulene; CHEBI:37518; 7H-benzocyclohepten; DTXSID801314951; 1,3,5-CYCLOHEPTATRIENE,3,4-BENZO; Q27117174
|
|
| CAS | 264-09-5 | |
| PubChem CID | 637504 | |
| 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: | 142.2 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.515 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.623 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.972 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.718 | Plasma Protein Binding (PPB): | 96.59% |
| Volume Distribution (VD): | 2.255 | Fu: | 3.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.901 |
| CYP2C19-inhibitor: | 0.672 | CYP2C19-substrate: | 0.729 |
| CYP2C9-inhibitor: | 0.224 | CYP2C9-substrate: | 0.905 |
| CYP2D6-inhibitor: | 0.16 | CYP2D6-substrate: | 0.941 |
| CYP3A4-inhibitor: | 0.134 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 10.882 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.066 | Human Hepatotoxicity (H-HT): | 0.841 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.401 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.241 |
| Skin Sensitization: | 0.975 | Carcinogencity: | 0.303 |
| Eye Corrosion: | 0.814 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC000727 |  |
0.409 | D04MSM |  |
0.349 | ||
| ENC001343 |  |
0.383 | D00MYQ |  |
0.314 | ||
| ENC000321 |  |
0.340 | D00TLN |  |
0.307 | ||
| ENC000047 |  |
0.340 | D01KHH |  |
0.306 | ||
| ENC000159 |  |
0.309 | D02WCI |  |
0.281 | ||
| ENC003193 |  |
0.308 | D05OIS |  |
0.273 | ||
| ENC000892 |  |
0.304 | D0H0HJ |  |
0.271 | ||
| ENC000041 |  |
0.304 | D0H6TP |  |
0.262 | ||
| ENC001326 |  |
0.304 | D0X9RY |  |
0.261 | ||
| ENC000169 |  |
0.300 | D0C8FX |  |
0.258 | ||