NPs Basic Information
|
Name |
3-(1,3-Dihydroxyisopropyl)-1,5,8,11-tetraoxacyclotridecane
|
| Molecular Formula | C12H24O6 | |
| IUPAC Name* |
2-(1,4,7,10-tetraoxacyclotridec-12-yl)propane-1,3-diol
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|
| SMILES |
C1COCCOCC(COCCO1)C(CO)CO
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|
| InChI |
InChI=1S/C12H24O6/c13-7-11(8-14)12-9-17-5-3-15-1-2-16-4-6-18-10-12/h11-14H,1-10H2
|
|
| InChIKey |
SHKJIVKMNOFKLO-UHFFFAOYSA-N
|
|
| Synonyms |
2-(1,4,7,10-Tetraoxacyclotridecan-12-yl)-1,3-propanediol #; 3-(1,3-Dihydroxyisopropyl)-1,5,8,11-tetraoxacyclotridecane
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|
| CAS | NA | |
| PubChem CID | 560734 | |
| 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: | 264.31 | ALogp: | -1.4 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.732 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.009 | MDCK Permeability: | 0.00003290 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.323 | 20% Bioavailability (F20%): | 0.909 |
| 30% Bioavailability (F30%): | 0.759 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.089 | Plasma Protein Binding (PPB): | 13.97% |
| Volume Distribution (VD): | 0.574 | Fu: | 70.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.06 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.004 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.06 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 2.243 | Half-life (T1/2): | 0.621 |
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ADMET: Toxicity
| hERG Blockers: | 0.732 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.002 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.907 | Carcinogencity: | 0.34 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.005 |
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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 | ||
| ENC000927 |  |
0.183 | D09TPF |  |
0.147 | ||
| ENC000928 |  |
0.183 | D0U3CR |  |
0.147 | ||
| ENC001488 |  |
0.175 | D0P1IZ |  |
0.142 | ||
| ENC001003 |  |
0.165 | D00EQL |  |
0.139 | ||
| ENC004715 |  |
0.165 | D05UVD |  |
0.133 | ||
| ENC001028 |  |
0.159 | D01JQJ |  |
0.129 | ||
| ENC000040 |  |
0.155 | D04ZTY |  |
0.125 | ||
| ENC003624 |  |
0.153 | D0P7EK |  |
0.123 | ||
| ENC000244 |  |
0.143 | D09MXS |  |
0.123 | ||
| ENC001185 |  |
0.141 | D0X5WJ |  |
0.122 | ||