NPs Basic Information
|
Name |
Hentriacontane
|
| Molecular Formula | C31H64 | |
| IUPAC Name* |
hentriacontane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
|
|
| InChIKey |
IUJAMGNYPWYUPM-UHFFFAOYSA-N
|
|
| Synonyms |
HENTRIACONTANE; n-Hentriacontane; 630-04-6; Untriacontane; n-Hentriacontanone; 6SDG640HL3; CHEBI:5659; UNII-6SDG640HL3; Hentriacontan; CHEMBL257490; DTXSID0075443; HSDB 8361; CH3-[CH2]29-CH3; Hentriacontane, analytical standard; ZINC8221060; LMFA11000573; MFCD00048745; STL564734; AKOS015843210; LS-15322; n-Hentriacontane 100 microg/mL in Hexane; FT-0711394; H0012; C08376; T72739; Q151082; 441529E2-C629-4003-A2DD-9134C4C1801B
|
|
| CAS | 630-04-6 | |
| PubChem CID | 12410 | |
| ChEMBL ID | CHEMBL257490 |
*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: | 436.8 | ALogp: | 16.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 28 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 31 | QED Weighted: | 0.085 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.479 | MDCK Permeability: | 0.00000202 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.047 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 102.39% |
| Volume Distribution (VD): | 5.678 | Fu: | 0.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.98 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.011 |
| CYP3A4-inhibitor: | 0.114 | CYP3A4-substrate: | 0.009 |
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ADMET: Excretion
| Clearance (CL): | 4.209 | Half-life (T1/2): | 0.004 |
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ADMET: Toxicity
| hERG Blockers: | 0.52 | Human Hepatotoxicity (H-HT): | 0.003 |
| Drug-inuced Liver Injury (DILI): | 0.495 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.983 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.923 |
| Respiratory Toxicity: | 0.145 |
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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 | ||
| ENC000381 |  |
0.968 | D00AOJ |  |
0.646 | ||
| ENC000443 |  |
0.967 | D00STJ |  |
0.414 | ||
| ENC000436 |  |
0.934 | D07ILQ |  |
0.398 | ||
| ENC000576 |  |
0.910 | D00FGR |  |
0.395 | ||
| ENC000435 |  |
0.901 | D0Z5SM |  |
0.355 | ||
| ENC000438 |  |
0.883 | D0Z1QC |  |
0.345 | ||
| ENC000401 |  |
0.868 | D01NTX |  |
0.342 | ||
| ENC001705 |  |
0.848 | D05ZPL |  |
0.314 | ||
| ENC000434 |  |
0.835 | D0T9TJ |  |
0.313 | ||
| ENC000433 |  |
0.802 | D0O1PH |  |
0.308 | ||