NPs Basic Information
|
Name |
3,6-Dimethyloctane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
3,6-dimethyloctane
|
|
| SMILES |
CCC(C)CCC(C)CC
|
|
| InChI |
InChI=1S/C10H22/c1-5-9(3)7-8-10(4)6-2/h9-10H,5-8H2,1-4H3
|
|
| InChIKey |
JEEQUUSFXYRPRK-UHFFFAOYSA-N
|
|
| Synonyms |
3,6-Dimethyloctane; 15869-94-0; Octane, 3,6-dimethyl-; 3,6-dimethyl-octane; 3,6-Dimethyl octane; DTXSID50871247; LMFA11000622; MFCD00039931; FT-0692031; Q5651909
|
|
| CAS | 15869-94-0 | |
| PubChem CID | 85927 | |
| 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: | 142.28 | ALogp: | 5.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.347 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.33 |
| 30% Bioavailability (F30%): | 0.725 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.776 | Plasma Protein Binding (PPB): | 95.38% |
| Volume Distribution (VD): | 2.376 | Fu: | 3.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.767 |
| CYP2C19-inhibitor: | 0.396 | CYP2C19-substrate: | 0.868 |
| CYP2C9-inhibitor: | 0.678 | CYP2C9-substrate: | 0.652 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.086 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.201 |
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ADMET: Excretion
| Clearance (CL): | 9.122 | Half-life (T1/2): | 0.208 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.069 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.553 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.387 |
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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 | ||
| ENC001130 |  |
0.706 | D0Y3KG |  |
0.268 | ||
| ENC001129 |  |
0.657 | D08QME |  |
0.231 | ||
| ENC000769 |  |
0.605 | D03LGY |  |
0.215 | ||
| ENC000503 |  |
0.576 | D0ZK8H |  |
0.211 | ||
| ENC000582 |  |
0.568 | D0M1PQ |  |
0.209 | ||
| ENC001246 |  |
0.541 | D00WUF |  |
0.200 | ||
| ENC000182 |  |
0.519 | D05PLH |  |
0.197 | ||
| ENC000806 |  |
0.500 | D0R6BR |  |
0.193 | ||
| ENC001128 |  |
0.488 | D0F0YZ |  |
0.193 | ||
| ENC001131 |  |
0.452 | D00MYT |  |
0.193 | ||