NPs Basic Information
|
Name |
O-Decylhydroxylamine
|
| Molecular Formula | C10H23NO | |
| IUPAC Name* |
O-decylhydroxylamine
|
|
| SMILES |
CCCCCCCCCCON
|
|
| InChI |
InChI=1S/C10H23NO/c1-2-3-4-5-6-7-8-9-10-12-11/h2-11H2,1H3
|
|
| InChIKey |
MQNAOOIFODUDES-UHFFFAOYSA-N
|
|
| Synonyms |
O-DECYLHYDROXYLAMINE; Hydroxylamine, O-decyl-; 29812-79-1; decyloxyamine; O-decyl-hydroxylamine; SCHEMBL6725430; DTXSID6074704; ZINC2011426; MFCD21920915; AKOS017981930; SY281732; EN300-1851870; A1-51525; Q63409742
|
|
| CAS | 29812-79-1 | |
| PubChem CID | 34704 | |
| 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: | 173.3 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.425 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.489 | MDCK Permeability: | 0.00003250 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.113 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.133 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.959 | Plasma Protein Binding (PPB): | 78.57% |
| Volume Distribution (VD): | 1.188 | Fu: | 24.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.517 |
| CYP2C19-inhibitor: | 0.576 | CYP2C19-substrate: | 0.263 |
| CYP2C9-inhibitor: | 0.324 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.07 |
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ADMET: Excretion
| Clearance (CL): | 8.67 | Half-life (T1/2): | 0.262 |
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ADMET: Toxicity
| hERG Blockers: | 0.164 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.422 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.87 | Carcinogencity: | 0.231 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.918 |
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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 | ||
| ENC000502 |  |
0.667 | D05ATI |  |
0.558 | ||
| ENC000473 |  |
0.667 | D0Z5SM |  |
0.492 | ||
| ENC000272 |  |
0.619 | D0Y8DP |  |
0.415 | ||
| ENC000274 |  |
0.619 | D07ILQ |  |
0.382 | ||
| ENC000275 |  |
0.619 | D0AY9Q |  |
0.382 | ||
| ENC000273 |  |
0.619 | D0O1PH |  |
0.370 | ||
| ENC000494 |  |
0.617 | D05QNO |  |
0.367 | ||
| ENC000854 |  |
0.614 | D00FGR |  |
0.363 | ||
| ENC000490 |  |
0.591 | D03ZJE |  |
0.348 | ||
| ENC000556 |  |
0.591 | D0XN8C |  |
0.348 | ||