NPs Basic Information
|
Name |
5-Methyl-3-heptanone oxime
|
| Molecular Formula | C8H17NO | |
| IUPAC Name* |
(NE)-N-(5-methylheptan-3-ylidene)hydroxylamine
|
|
| SMILES |
CCC(C)C/C(=N/O)/CC
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|
| InChI |
InChI=1S/C8H17NO/c1-4-7(3)6-8(5-2)9-10/h7,10H,4-6H2,1-3H3/b9-8+
|
|
| InChIKey |
CBVWMGCJNPPAAR-CMDGGOBGSA-N
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|
| Synonyms |
Stemone; 5-Methyl-3-heptanone oxime; 22457-23-4; NSC-166310; 3-Heptanone, oxime; SCHEMBL113134; DTXSID80860280; (Z)-5-methylheptan-3-one oxime; NSC166310; AKOS024332601; N-((3E)-5-Methyl-3-heptanylidene)hydroxylamine; W-110545; 119180-14-2
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|
| CAS | 22457-23-4 | |
| PubChem CID | 6386962 | |
| 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: | 143.23 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 32.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.365 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.467 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.056 |
| 30% Bioavailability (F30%): | 0.038 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 78.45% |
| Volume Distribution (VD): | 1.209 | Fu: | 24.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.473 | CYP1A2-substrate: | 0.211 |
| CYP2C19-inhibitor: | 0.338 | CYP2C19-substrate: | 0.609 |
| CYP2C9-inhibitor: | 0.153 | CYP2C9-substrate: | 0.538 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.259 |
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ADMET: Excretion
| Clearance (CL): | 2.687 | Half-life (T1/2): | 0.534 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.911 |
| Drug-inuced Liver Injury (DILI): | 0.139 | AMES Toxicity: | 0.316 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.717 | Carcinogencity: | 0.949 |
| Eye Corrosion: | 0.56 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.668 |
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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 | ||
| ENC000225 |  |
0.438 | D0ZK8H |  |
0.243 | ||
| ENC000182 |  |
0.414 | D0Y3KG |  |
0.238 | ||
| ENC001138 |  |
0.400 | D00WUF |  |
0.227 | ||
| ENC000396 |  |
0.375 | D0G8SQ |  |
0.205 | ||
| ENC000307 |  |
0.367 | D02KBD |  |
0.196 | ||
| ENC001474 |  |
0.367 | D0S1ZB |  |
0.188 | ||
| ENC000561 |  |
0.342 | D08QME |  |
0.185 | ||
| ENC000768 |  |
0.333 | D0M1PQ |  |
0.182 | ||
| ENC000554 |  |
0.325 | D0A4JK |  |
0.182 | ||
| ENC000416 |  |
0.324 | D0CT4D |  |
0.179 | ||