NPs Basic Information
|
Name |
beta-Thujene
|
| Molecular Formula | C10H16 | |
| IUPAC Name* |
4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene
|
|
| SMILES |
CC1C=CC2(C1C2)C(C)C
|
|
| InChI |
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3
|
|
| InChIKey |
GJYKUZUTZNTBEC-UHFFFAOYSA-N
|
|
| Synonyms |
beta-Thujene; 2-Thujene; Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-; 28634-89-1; .beta.-Thujene; THUJENE; CHEBI:138047; 1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene; C21702; 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene; Q408209; 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
|
|
| CAS | 28634-89-1 | |
| PubChem CID | 520384 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 136.23 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 10 | QED Weighted: | 0.483 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.253 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.157 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.805 | Plasma Protein Binding (PPB): | 91.66% |
| Volume Distribution (VD): | 1.325 | Fu: | 13.21% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.394 | CYP1A2-substrate: | 0.685 |
| CYP2C19-inhibitor: | 0.19 | CYP2C19-substrate: | 0.935 |
| CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.26 |
| CYP2D6-inhibitor: | 0.11 | CYP2D6-substrate: | 0.615 |
| CYP3A4-inhibitor: | 0.562 | CYP3A4-substrate: | 0.378 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.257 | Half-life (T1/2): | 0.225 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.067 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.286 | Maximum Recommended Daily Dose: | 0.044 |
| Skin Sensitization: | 0.069 | Carcinogencity: | 0.095 |
| Eye Corrosion: | 0.115 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.066 |
——————————————————————————————————————————
*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 | ||
| ENC001292 |  |
0.400 | D04CSZ |  |
0.217 | ||
| ENC003098 |  |
0.333 | D05VQI |  |
0.171 | ||
| ENC002220 |  |
0.333 | D0K7LU |  |
0.169 | ||
| ENC002264 |  |
0.302 | D06GIP |  |
0.167 | ||
| ENC000872 |  |
0.302 | D0P0HT |  |
0.151 | ||
| ENC000520 |  |
0.286 | D0A3HB |  |
0.151 | ||
| ENC001184 |  |
0.286 | D0D2TN |  |
0.149 | ||
| ENC001825 |  |
0.283 | D08PIQ |  |
0.149 | ||
| ENC005117 |  |
0.263 | D0CZ1Q |  |
0.149 | ||
| ENC000196 |  |
0.256 | D08KVZ |  |
0.147 | ||