NPs Basic Information
|
Name |
3,3-Dimethyloctane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
3,3-dimethyloctane
|
|
| SMILES |
CCCCCC(C)(C)CC
|
|
| InChI |
InChI=1S/C10H22/c1-5-7-8-9-10(3,4)6-2/h5-9H2,1-4H3
|
|
| InChIKey |
DBULLUBYDONGLT-UHFFFAOYSA-N
|
|
| Synonyms |
3,3-Dimethyloctane; 4110-44-5; Octane, 3,3-dimethyl-; 3,3-DIMETHYL OCTANE; 3,3-dimethyl-octane; DTXSID20194051; CHEBI:143850; ZINC2564103; LMFA11000687; MFCD00048874; CS-0128828; D1213; FT-0691964; D89812; Q5651896
|
|
| CAS | 4110-44-5 | |
| PubChem CID | 138117 | |
| 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: | 5.2 |
| 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: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.348 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.047 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.843 |
| 30% Bioavailability (F30%): | 0.892 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.807 | Plasma Protein Binding (PPB): | 96.26% |
| Volume Distribution (VD): | 2.682 | Fu: | 5.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.622 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.585 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.294 | CYP2C9-substrate: | 0.936 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.679 |
| CYP3A4-inhibitor: | 0.14 | CYP3A4-substrate: | 0.17 |
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ADMET: Excretion
| Clearance (CL): | 5.592 | Half-life (T1/2): | 0.225 |
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ADMET: Toxicity
| hERG Blockers: | 0.078 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.081 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.489 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.64 |
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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 | ||
| ENC000389 |  |
0.643 | D01QLH |  |
0.297 | ||
| ENC000629 |  |
0.622 | D08SJZ |  |
0.254 | ||
| ENC001263 |  |
0.543 | D0L7AS |  |
0.250 | ||
| ENC000905 |  |
0.529 | D0D9NY |  |
0.219 | ||
| ENC001242 |  |
0.525 | D05PLH |  |
0.217 | ||
| ENC001239 |  |
0.500 | D0AY9Q |  |
0.214 | ||
| ENC001264 |  |
0.419 | D0Y3KG |  |
0.209 | ||
| ENC000561 |  |
0.417 | D0Y4AW |  |
0.204 | ||
| ENC000776 |  |
0.412 | D0O3AB |  |
0.200 | ||
| ENC000554 |  |
0.395 | D05ATI |  |
0.197 | ||