NPs Basic Information
|
Name |
Zonarene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene
|
|
| SMILES |
C[C@H]1CCC(=C2C1CCC(=C2)C)C(C)C
|
|
| InChI |
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14?/m0/s1
|
|
| InChIKey |
FIAKMTRUEKZMNO-NBFOIZRFSA-N
|
|
| Synonyms |
Zonarene; Q67880159
|
|
| CAS | NA | |
| PubChem CID | 6428488 | |
| 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: | 204.35 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.537 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.924 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.213 | Plasma Protein Binding (PPB): | 98.01% |
| Volume Distribution (VD): | 3.64 | Fu: | 2.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.567 | CYP1A2-substrate: | 0.891 |
| CYP2C19-inhibitor: | 0.539 | CYP2C19-substrate: | 0.953 |
| CYP2C9-inhibitor: | 0.763 | CYP2C9-substrate: | 0.365 |
| CYP2D6-inhibitor: | 0.711 | CYP2D6-substrate: | 0.395 |
| CYP3A4-inhibitor: | 0.603 | CYP3A4-substrate: | 0.784 |
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ADMET: Excretion
| Clearance (CL): | 3.66 | Half-life (T1/2): | 0.292 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.11 |
| Drug-inuced Liver Injury (DILI): | 0.526 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.177 |
| Skin Sensitization: | 0.905 | Carcinogencity: | 0.599 |
| Eye Corrosion: | 0.405 | Eye Irritation: | 0.765 |
| Respiratory Toxicity: | 0.358 |
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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 | ||
| ENC002374 |  |
0.439 | D04CSZ |  |
0.250 | ||
| ENC003090 |  |
0.414 | D04ATM |  |
0.250 | ||
| ENC000800 |  |
0.414 | D0F2AK |  |
0.227 | ||
| ENC002227 |  |
0.414 | D0V2JK |  |
0.223 | ||
| ENC004025 |  |
0.377 | D0M5RF |  |
0.218 | ||
| ENC000165 |  |
0.373 | D04GJN |  |
0.211 | ||
| ENC001072 |  |
0.367 | D00YWP |  |
0.210 | ||
| ENC002223 |  |
0.367 | D01CKY |  |
0.209 | ||
| ENC000339 |  |
0.367 | D09PJX |  |
0.207 | ||
| ENC002224 |  |
0.367 | D0G8BV |  |
0.207 | ||