NPs Basic Information
|
Name |
(1,5,5,8-Tetramethyl-bicyclo[4.2.1]non-9-yl)-acetic acid
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
2-(1,5,5,8-tetramethyl-9-bicyclo[4.2.1]nonanyl)acetic acid
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|
| SMILES |
CC1CC2C(C1(CCCC2(C)C)C)CC(=O)O
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|
| InChI |
InChI=1S/C15H26O2/c1-10-8-11-12(9-13(16)17)15(10,4)7-5-6-14(11,2)3/h10-12H,5-9H2,1-4H3,(H,16,17)
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|
| InChIKey |
LDIMVWCNWMJZNO-UHFFFAOYSA-N
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|
| Synonyms |
(1,5,5,8-Tetramethyl-bicyclo[4.2.1]non-9-yl)-acetic acid
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|
| CAS | NA | |
| PubChem CID | 592694 | |
| 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: | 238.37 | ALogp: | 4.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.764 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00002800 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.529 | Plasma Protein Binding (PPB): | 94.67% |
| Volume Distribution (VD): | 0.36 | Fu: | 5.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.544 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.921 |
| CYP2C9-inhibitor: | 0.161 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.345 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 11.346 | Half-life (T1/2): | 0.572 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.282 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.272 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.682 | Eye Irritation: | 0.776 |
| Respiratory Toxicity: | 0.827 |
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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 | ||
| ENC002923 |  |
0.438 | D0D2TN |  |
0.283 | ||
| ENC002902 |  |
0.408 | D0G3SH |  |
0.271 | ||
| ENC005547 |  |
0.408 | D03ZTE |  |
0.271 | ||
| ENC001299 |  |
0.391 | D0M4WA |  |
0.270 | ||
| ENC003118 |  |
0.387 | D04SFH |  |
0.270 | ||
| ENC002543 |  |
0.387 | D0I2SD |  |
0.270 | ||
| ENC003143 |  |
0.380 | D00VZZ |  |
0.267 | ||
| ENC002466 |  |
0.377 | D0I5DS |  |
0.255 | ||
| ENC000956 |  |
0.375 | D0B4RU |  |
0.253 | ||
| ENC002221 |  |
0.375 | D0OR2L |  |
0.253 | ||