NPs Basic Information
|
Name |
Triacontane
|
| Molecular Formula | C30H62 | |
| IUPAC Name* |
triacontane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
|
|
| InChIKey |
JXTPJDDICSTXJX-UHFFFAOYSA-N
|
|
| Synonyms |
TRIACONTANE; n-Triacontane; 638-68-6; CHEBI:31006; NSC-158661; 47A73V7096; Triacontane, analytical standard; UNII-47A73V7096; EINECS 211-349-5; MFCD00009410; Triacontane, 98%; NSC 158661; CHEMBL1482375; DTXSID0060935; HSDB 8360; CH3-[CH2]28-CH3; ZINC6920422; C30H62; LMFA11000588; NSC158661; STL564700; AKOS024257521; n-Triacontane 100 microg/mL in Hexane; NCGC00165977-01; AS-48050; DB-054569; CS-0204888; FT-0632719; T0594; F17598; Q151058; A387C655-6236-4AC5-80E3-45EDC0B765D1
|
|
| CAS | 638-68-6 | |
| PubChem CID | 12535 | |
| ChEMBL ID | CHEMBL1482375 |
*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: | 422.8 | ALogp: | 15.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 27 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 30 | QED Weighted: | 0.092 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.433 | MDCK Permeability: | 0.00000230 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.054 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 101.84% |
| Volume Distribution (VD): | 5.551 | Fu: | 0.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.979 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.012 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.01 |
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ADMET: Excretion
| Clearance (CL): | 4.233 | Half-life (T1/2): | 0.005 |
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ADMET: Toxicity
| hERG Blockers: | 0.508 | Human Hepatotoxicity (H-HT): | 0.003 |
| Drug-inuced Liver Injury (DILI): | 0.485 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.981 | Carcinogencity: | 0.013 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.923 |
| Respiratory Toxicity: | 0.161 |
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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 | ||
| ENC000437 |  |
0.967 | D00AOJ |  |
0.667 | ||
| ENC000436 |  |
0.966 | D00STJ |  |
0.423 | ||
| ENC000381 |  |
0.936 | D07ILQ |  |
0.410 | ||
| ENC000435 |  |
0.932 | D00FGR |  |
0.405 | ||
| ENC000401 |  |
0.898 | D0Z5SM |  |
0.365 | ||
| ENC000576 |  |
0.880 | D0Z1QC |  |
0.344 | ||
| ENC000434 |  |
0.864 | D01NTX |  |
0.340 | ||
| ENC000438 |  |
0.854 | D0T9TJ |  |
0.319 | ||
| ENC001705 |  |
0.837 | D0O1PH |  |
0.316 | ||
| ENC000433 |  |
0.830 | D05ZPL |  |
0.312 | ||