NPs Basic Information
|
Name |
4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
|
| Molecular Formula | C14H20 | |
| IUPAC Name* |
4,5-dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
|
|
| SMILES |
CC1=C2C(CCC1)C3C2=C(CCC3)C
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|
| InChI |
InChI=1S/C14H20/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)13(9)11/h11-12H,3-8H2,1-2H3
|
|
| InChIKey |
LPONMLCILIVSGA-UHFFFAOYSA-N
|
|
| Synonyms |
4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene; 106988-87-8; DTXSID60342579; 4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene #; Biphenylene, 1,2,3,6,7,8,8a,8b-octahydro-4,5-dimethyl-
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|
| CAS | 106988-87-8 | |
| PubChem CID | 583087 | |
| 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: | 188.31 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.512 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.65 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.972 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.639 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.477 | Plasma Protein Binding (PPB): | 96.75% |
| Volume Distribution (VD): | 4.435 | Fu: | 1.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.957 |
| CYP2C19-inhibitor: | 0.735 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.809 | CYP2C9-substrate: | 0.31 |
| CYP2D6-inhibitor: | 0.971 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.626 | CYP3A4-substrate: | 0.732 |
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ADMET: Excretion
| Clearance (CL): | 9.109 | Half-life (T1/2): | 0.109 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.403 |
| Drug-inuced Liver Injury (DILI): | 0.631 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.625 |
| Skin Sensitization: | 0.716 | Carcinogencity: | 0.171 |
| Eye Corrosion: | 0.056 | Eye Irritation: | 0.599 |
| Respiratory Toxicity: | 0.918 |
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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 | ||
| ENC001339 |  |
0.295 | D00ZFP |  |
0.228 | ||
| ENC001739 |  |
0.286 | D07GRH |  |
0.224 | ||
| ENC000808 |  |
0.286 | D0F2AK |  |
0.216 | ||
| ENC002374 |  |
0.286 | D04ATM |  |
0.211 | ||
| ENC001191 |  |
0.283 | D0G8BV |  |
0.209 | ||
| ENC004598 |  |
0.277 | D0W3OS |  |
0.209 | ||
| ENC002199 |  |
0.266 | D0M5RF |  |
0.207 | ||
| ENC001072 |  |
0.266 | D04CBI |  |
0.207 | ||
| ENC000339 |  |
0.266 | D0SC8F |  |
0.205 | ||
| ENC001817 |  |
0.266 | D03DVJ |  |
0.203 | ||