NPs Basic Information
|
Name |
d-Mannitol, 1-thiononyl-1-deoxy-
|
| Molecular Formula | C15H32O5S | |
| IUPAC Name* |
6-nonylsulfanylhexane-1,2,3,4,5-pentol
|
|
| SMILES |
CCCCCCCCCSCC(C(C(C(CO)O)O)O)O
|
|
| InChI |
InChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-21-11-13(18)15(20)14(19)12(17)10-16/h12-20H,2-11H2,1H3
|
|
| InChIKey |
IJRXEXDYZUXIGM-UHFFFAOYSA-N
|
|
| Synonyms |
1-S-Nonyl-1-thio-d-mannitol #; d-Mannitol, 1-thiononyl-1-deoxy-
|
|
| CAS | NA | |
| PubChem CID | 537510 | |
| 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: | 324.5 | ALogp: | 1.7 |
| HBD: | 5 | HBA: | 6 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 126.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.309 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.057 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.347 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.89 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.491 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.27 | Plasma Protein Binding (PPB): | 85.93% |
| Volume Distribution (VD): | 1.101 | Fu: | 18.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.068 | CYP1A2-substrate: | 0.08 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.631 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.026 |
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ADMET: Excretion
| Clearance (CL): | 5.103 | Half-life (T1/2): | 0.598 |
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ADMET: Toxicity
| hERG Blockers: | 0.1 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.052 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.003 |
| Skin Sensitization: | 0.04 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC000274 |  |
0.422 | D09MXS |  |
0.403 | ||
| ENC000317 |  |
0.417 | D0P7EK |  |
0.403 | ||
| ENC000405 |  |
0.403 | D0T6VD |  |
0.361 | ||
| ENC000136 |  |
0.403 | D0VM8K |  |
0.319 | ||
| ENC000276 |  |
0.403 | D05ATI |  |
0.316 | ||
| ENC001612 |  |
0.403 | D07ILQ |  |
0.300 | ||
| ENC002841 |  |
0.403 | D0O1PH |  |
0.295 | ||
| ENC000789 |  |
0.398 | D0Z5SM |  |
0.291 | ||
| ENC002430 |  |
0.396 | D0XN8C |  |
0.289 | ||
| ENC001159 |  |
0.388 | D0I4DQ |  |
0.286 | ||