NPs Basic Information
|
Name |
5-Chlorovaleric acid, morpholide
|
| Molecular Formula | C9H16ClNO2 | |
| IUPAC Name* |
5-chloro-1-morpholin-4-ylpentan-1-one
|
|
| SMILES |
C1COCCN1C(=O)CCCCCl
|
|
| InChI |
InChI=1S/C9H16ClNO2/c10-4-2-1-3-9(12)11-5-7-13-8-6-11/h1-8H2
|
|
| InChIKey |
WVBRKFINNLXIAL-UHFFFAOYSA-N
|
|
| Synonyms |
5-Chlorovaleric acid, morpholide; 4-(5-chlorovaleryl)morpholine; SCHEMBL11536082
|
|
| CAS | NA | |
| PubChem CID | 532162 | |
| 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: | 205.68 | ALogp: | 0.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.837 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.098 |
| 30% Bioavailability (F30%): | 0.135 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 25.39% |
| Volume Distribution (VD): | 0.866 | Fu: | 64.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.38 |
| CYP2C19-inhibitor: | 0.197 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.417 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.322 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.291 |
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ADMET: Excretion
| Clearance (CL): | 7.228 | Half-life (T1/2): | 0.826 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.778 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.534 |
| Rat Oral Acute Toxicity: | 0.45 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.581 | Carcinogencity: | 0.798 |
| Eye Corrosion: | 0.114 | Eye Irritation: | 0.495 |
| 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 | ||
| ENC000244 |  |
0.326 | D03FNJ |  |
0.306 | ||
| ENC000315 |  |
0.234 | D01ZSO |  |
0.290 | ||
| ENC000250 |  |
0.234 | D0V4UF |  |
0.253 | ||
| ENC000514 |  |
0.224 | D02TLO |  |
0.246 | ||
| ENC001201 |  |
0.224 | D09TPF |  |
0.221 | ||
| ENC001391 |  |
0.224 | D0FD0H |  |
0.220 | ||
| ENC001025 |  |
0.220 | D0Y1UC |  |
0.217 | ||
| ENC000235 |  |
0.220 | D04VPA |  |
0.216 | ||
| ENC000254 |  |
0.220 | D04FBR |  |
0.216 | ||
| ENC006017 |  |
0.219 | D06RCB |  |
0.210 | ||