NPs Basic Information
|
Name |
Eicosane
|
| Molecular Formula | C20H42 | |
| IUPAC Name* |
icosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
|
|
| InChIKey |
CBFCDTFDPHXCNY-UHFFFAOYSA-N
|
|
| Synonyms |
EICOSANE; n-Eicosane; Icosane; 112-95-8; n-icosane; Nonadecane, methyl-; 3AYA9KEC48; NSC-62789; Eicosane, analytical standard; octyldodecane; CCRIS 663; EINECS 204-018-1; NSC 62789; UNII-3AYA9KEC48; AI3-28404; Icosane #; MFCD00009344; Eicosane, 99%; EICOSANE [INCI]; PARAFOL 20Z; EC 204-018-1; NCIOpen2_003284; QSPL 044; QSPL 050; QSPL 140; DTXSID1025227; CHEBI:43619; HSDB 8350; NSC62789; LMFA11000571; ZINC15638542; AKOS015843175; AS-56022; DB-041142; CS-0146759; E0003; FT-0631649; Q150925; J-002883; C4A12DC5-1A2F-4399-88BF-8A6222A7DF7E
|
|
| CAS | 112-95-8 | |
| PubChem CID | 8222 | |
| 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: | 282.5 | ALogp: | 10.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.226 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.98 | MDCK Permeability: | 0.00000621 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.205 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.037 | Plasma Protein Binding (PPB): | 98.40% |
| Volume Distribution (VD): | 4.304 | Fu: | 1.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.167 |
| CYP2C19-inhibitor: | 0.256 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.06 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.241 | CYP2D6-substrate: | 0.039 |
| CYP3A4-inhibitor: | 0.178 | CYP3A4-substrate: | 0.03 |
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ADMET: Excretion
| Clearance (CL): | 4.47 | Half-life (T1/2): | 0.033 |
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ADMET: Toxicity
| hERG Blockers: | 0.3 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.334 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.963 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.412 |
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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 | ||
| ENC000430 |  |
0.951 | D00AOJ |  |
0.736 | ||
| ENC000428 |  |
0.948 | D07ILQ |  |
0.573 | ||
| ENC000432 |  |
0.906 | D00FGR |  |
0.547 | ||
| ENC000400 |  |
0.897 | D0Z5SM |  |
0.514 | ||
| ENC000442 |  |
0.866 | D00STJ |  |
0.445 | ||
| ENC000427 |  |
0.845 | D05ATI |  |
0.438 | ||
| ENC000745 |  |
0.841 | D0O1PH |  |
0.425 | ||
| ENC000446 |  |
0.829 | D0T9TJ |  |
0.405 | ||
| ENC000431 |  |
0.803 | D00MLW |  |
0.379 | ||
| ENC000723 |  |
0.803 | D0P1RL |  |
0.330 | ||