NPs Basic Information
|
Name |
Pentacosane
|
| Molecular Formula | C25H52 | |
| IUPAC Name* |
pentacosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
|
|
| InChIKey |
YKNWIILGEFFOPE-UHFFFAOYSA-N
|
|
| Synonyms |
PENTACOSANE; n-Pentacosane; 629-99-2; BON9H94Y8V; NSC-158663; Pentacosane, analytical standard; UNII-BON9H94Y8V; EINECS 211-123-6; MFCD00009353; Pentacosane, 99%; NSC 158663; AI3-36478; DTXSID2060882; CHEBI:32938; HSDB 8355; CH3-[CH2]23-CH3; HY-N7494; ZINC6920418; LMFA11000582; NSC158663; AKOS015843190; LS-15134; DB-054365; CS-0130240; FT-0632671; P0139; D91907; Q151007; 2A4605C9-A088-458C-AD58-AA987FF6C408
|
|
| CAS | 629-99-2 | |
| PubChem CID | 12406 | |
| 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: | 352.7 | ALogp: | 13.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 22 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.142 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.205 | MDCK Permeability: | 0.00000424 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.106 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 99.54% |
| Volume Distribution (VD): | 4.893 | Fu: | 0.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.141 |
| CYP2C19-inhibitor: | 0.134 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.97 |
| CYP2D6-inhibitor: | 0.091 | CYP2D6-substrate: | 0.022 |
| CYP3A4-inhibitor: | 0.15 | CYP3A4-substrate: | 0.017 |
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ADMET: Excretion
| Clearance (CL): | 4.377 | Half-life (T1/2): | 0.013 |
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ADMET: Toxicity
| hERG Blockers: | 0.436 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.423 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.266 |
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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 | ||
| ENC000434 |  |
0.961 | D00AOJ |  |
0.795 | ||
| ENC000446 |  |
0.959 | D07ILQ |  |
0.478 | ||
| ENC000401 |  |
0.924 | D00STJ |  |
0.472 | ||
| ENC000442 |  |
0.918 | D00FGR |  |
0.465 | ||
| ENC000435 |  |
0.890 | D0Z5SM |  |
0.427 | ||
| ENC000432 |  |
0.877 | D05ATI |  |
0.364 | ||
| ENC000359 |  |
0.872 | D0O1PH |  |
0.363 | ||
| ENC000436 |  |
0.859 | D0T9TJ |  |
0.357 | ||
| ENC000915 |  |
0.841 | D0Z1QC |  |
0.335 | ||
| ENC000591 |  |
0.840 | D00MLW |  |
0.331 | ||