NPs Basic Information
|
Name |
3-Methyl-5-propylnonane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
3-methyl-5-propylnonane
|
|
| SMILES |
CCCCC(CCC)CC(C)CC
|
|
| InChI |
InChI=1S/C13H28/c1-5-8-10-13(9-6-2)11-12(4)7-3/h12-13H,5-11H2,1-4H3
|
|
| InChIKey |
XHJWMVOQYQFTBM-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methyl-5-propylnonane; Nonane, 3-methyl-5-propyl-; 31081-18-2; 3-Methyl-5-propylnonane #; DTXSID30338025
|
|
| CAS | 31081-18-2 | |
| PubChem CID | 545955 | |
| 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: | 184.36 | ALogp: | 6.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.476 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.361 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.031 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.491 |
| 30% Bioavailability (F30%): | 0.929 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.527 | Plasma Protein Binding (PPB): | 97.65% |
| Volume Distribution (VD): | 2.826 | Fu: | 1.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.886 | CYP1A2-substrate: | 0.542 |
| CYP2C19-inhibitor: | 0.554 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.498 | CYP2C9-substrate: | 0.789 |
| CYP2D6-inhibitor: | 0.275 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.353 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 8.024 | Half-life (T1/2): | 0.152 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.832 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.168 |
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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 | ||
| ENC001174 |  |
0.595 | D03LGY |  |
0.313 | ||
| ENC001126 |  |
0.581 | D0X4FM |  |
0.310 | ||
| ENC001129 |  |
0.558 | D0Y3KG |  |
0.298 | ||
| ENC000628 |  |
0.556 | D0ZI4H |  |
0.226 | ||
| ENC001128 |  |
0.556 | D0N3NO |  |
0.225 | ||
| ENC001131 |  |
0.556 | D08QME |  |
0.217 | ||
| ENC001132 |  |
0.556 | D07CNL |  |
0.213 | ||
| ENC000506 |  |
0.553 | D00MYT |  |
0.203 | ||
| ENC000582 |  |
0.523 | D0F0YZ |  |
0.203 | ||
| ENC000769 |  |
0.522 | D0H2SY |  |
0.200 | ||