NPs Basic Information
|
Name |
[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
|
|
| SMILES |
CC1([C@H]2CC[C@H]([C@H]1C2)CO)C
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|
| InChI |
InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1
|
|
| InChIKey |
LDWAIHWGMRVEFR-XHNCKOQMSA-N
|
|
| Synonyms |
cis-Myrtanol; SCHEMBL3653708; CHEMBL3109296; ZINC100225624
|
|
| CAS | NA | |
| PubChem CID | 12313061 | |
| ChEMBL ID | CHEMBL3109296 |
*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: | 154.25 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 11 | QED Weighted: | 0.615 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.43 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.559 | Plasma Protein Binding (PPB): | 73.51% |
| Volume Distribution (VD): | 0.977 | Fu: | 28.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.221 | CYP1A2-substrate: | 0.437 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.708 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.463 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.641 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.292 |
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ADMET: Excretion
| Clearance (CL): | 8.631 | Half-life (T1/2): | 0.623 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.14 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.278 |
| Skin Sensitization: | 0.743 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.986 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.784 |
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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 | ||
| ENC003152 |  |
0.581 | D0V8HA |  |
0.319 | ||
| ENC001814 |  |
0.372 | D04CSZ |  |
0.255 | ||
| ENC000613 |  |
0.357 | D00VZZ |  |
0.237 | ||
| ENC000482 |  |
0.357 | D04DJN |  |
0.236 | ||
| ENC000151 |  |
0.357 | D0U3GL |  |
0.230 | ||
| ENC002084 |  |
0.311 | D0H1QY |  |
0.229 | ||
| ENC003798 |  |
0.297 | D07QKN |  |
0.216 | ||
| ENC003603 |  |
0.292 | D0Q6NZ |  |
0.215 | ||
| ENC003624 |  |
0.288 | D08QKJ |  |
0.210 | ||
| ENC003089 |  |
0.288 | D06XMU |  |
0.203 | ||