NPs Basic Information
|
Name |
1-Nitro-1-deoxy-d-glycero-l-mannoheptitol
|
| Molecular Formula | C7H15NO8 | |
| IUPAC Name* |
7-nitroheptane-1,2,3,4,5,6-hexol
|
|
| SMILES |
C(C(C(C(C(C(CO)O)O)O)O)O)[N+](=O)[O-]
|
|
| InChI |
InChI=1S/C7H15NO8/c9-2-4(11)6(13)7(14)5(12)3(10)1-8(15)16/h3-7,9-14H,1-2H2
|
|
| InChIKey |
PCNAHKWQSJSICA-UHFFFAOYSA-N
|
|
| Synonyms |
1-Nitro-1-deoxy-d-glycero-l-mannoheptitol; 1-Deoxy-1-nitroheptitol #
|
|
| CAS | NA | |
| PubChem CID | 552036 | |
| 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: | 241.2 | ALogp: | -3.7 |
| HBD: | 6 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 167.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.192 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.343 | MDCK Permeability: | 0.00183675 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.38 |
| Human Intestinal Absorption (HIA): | 0.936 | 20% Bioavailability (F20%): | 0.054 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.715 | Plasma Protein Binding (PPB): | 12.11% |
| Volume Distribution (VD): | 0.451 | Fu: | 70.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.017 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.203 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.003 |
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ADMET: Excretion
| Clearance (CL): | 1.489 | Half-life (T1/2): | 0.688 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.432 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.038 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.046 |
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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 | ||
| ENC003038 |  |
0.596 | D0P7EK |  |
0.591 | ||
| ENC002398 |  |
0.596 | D09MXS |  |
0.591 | ||
| ENC000405 |  |
0.591 | D0T6VD |  |
0.500 | ||
| ENC000136 |  |
0.591 | D0VM8K |  |
0.480 | ||
| ENC001002 |  |
0.538 | D02KFP |  |
0.408 | ||
| ENC001758 |  |
0.500 | D06HZY |  |
0.400 | ||
| ENC000161 |  |
0.444 | D0B8SY |  |
0.386 | ||
| ENC005901 |  |
0.370 | D03MGL |  |
0.265 | ||
| ENC001210 |  |
0.347 | D04QST |  |
0.215 | ||
| ENC005983 |  |
0.344 | D04XDT |  |
0.214 | ||