NPs Basic Information
|
Name |
(2S)-2-ethylhexan-1-ol
|
| Molecular Formula | C8H18O | |
| IUPAC Name* |
(2S)-2-ethylhexan-1-ol
|
|
| SMILES |
CCCC[C@H](CC)CO
|
|
| InChI |
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
|
|
| InChIKey |
YIWUKEYIRIRTPP-QMMMGPOBSA-N
|
|
| Synonyms |
(2S)-2-ethylhexan-1-ol; 2EH; s(+)2-ethylhexanol; (s)-2-ethyl-1-hexanol; (S)-2-Ethylhexan-1-ol; QSPL 012; SCHEMBL9492501; ZINC1529452; Q27452941
|
|
| CAS | NA | |
| PubChem CID | 6991980 | |
| 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: | 130.23 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.184 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.407 |
| 30% Bioavailability (F30%): | 0.483 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.907 | Plasma Protein Binding (PPB): | 59.42% |
| Volume Distribution (VD): | 0.891 | Fu: | 40.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.744 | CYP1A2-substrate: | 0.842 |
| CYP2C19-inhibitor: | 0.082 | CYP2C19-substrate: | 0.492 |
| CYP2C9-inhibitor: | 0.105 | CYP2C9-substrate: | 0.349 |
| CYP2D6-inhibitor: | 0.311 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 9.501 | Half-life (T1/2): | 0.739 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.723 | Carcinogencity: | 0.228 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.427 |
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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 | ||
| ENC000220 |  |
1.000 | D0Y3KG |  |
0.316 | ||
| ENC000211 |  |
0.514 | D08QME |  |
0.292 | ||
| ENC000398 |  |
0.500 | D0X4FM |  |
0.253 | ||
| ENC000212 |  |
0.475 | D01QLH |  |
0.243 | ||
| ENC000306 |  |
0.471 | D0HR8Z |  |
0.208 | ||
| ENC001126 |  |
0.462 | D0O3AB |  |
0.208 | ||
| ENC000506 |  |
0.455 | D03LGY |  |
0.203 | ||
| ENC001248 |  |
0.439 | D08SJZ |  |
0.200 | ||
| ENC001235 |  |
0.435 | D00AMQ |  |
0.200 | ||
| ENC000903 |  |
0.429 | D0CT4D |  |
0.185 | ||