NPs Basic Information
|
Name |
Heneicosane
|
| Molecular Formula | C21H44 | |
| IUPAC Name* |
henicosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
|
|
| InChIKey |
FNAZRRHPUDJQCJ-UHFFFAOYSA-N
|
|
| Synonyms |
HENEICOSANE; n-Heneicosane; Henicosane; 629-94-7; Eicosane, methyl-; I93S5U5DMP; CH3-[CH2]19-CH3; UNII-I93S5U5DMP; henicosan; Henicosane #; EINECS 211-118-9; Heneicosane, 98%; MFCD00009346; AI3-36479; Heneicosane, analytical standard; DTXSID9047097; CHEBI:32931; HSDB 8351; LMFA11000572; ZINC62233929; AKOS015902468; HY-W089845; AS-56310; DB-054362; CS-0132444; FT-0632670; H0367; D90848; Q150955; FD8EC3D3-E6A2-47B6-9E26-13A115192857; (S)-(-)-2,2'-Bis(diphenylphosphino)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl (R)-H8-BINAP
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|
| CAS | 629-94-7 | |
| PubChem CID | 12403 | |
| 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: | 296.6 | ALogp: | 11.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.206 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.047 | MDCK Permeability: | 0.00000579 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.18 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 98.38% |
| Volume Distribution (VD): | 4.419 | Fu: | 1.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.161 |
| CYP2C19-inhibitor: | 0.228 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.961 |
| CYP2D6-inhibitor: | 0.208 | CYP2D6-substrate: | 0.035 |
| CYP3A4-inhibitor: | 0.173 | CYP3A4-substrate: | 0.027 |
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ADMET: Excretion
| Clearance (CL): | 4.482 | Half-life (T1/2): | 0.027 |
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ADMET: Toxicity
| hERG Blockers: | 0.327 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.355 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.381 |
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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 | ||
| ENC000432 |  |
0.953 | D00AOJ |  |
0.778 | ||
| ENC000285 |  |
0.951 | D07ILQ |  |
0.551 | ||
| ENC000442 |  |
0.910 | D00FGR |  |
0.528 | ||
| ENC000428 |  |
0.902 | D0Z5SM |  |
0.494 | ||
| ENC000446 |  |
0.871 | D00STJ |  |
0.471 | ||
| ENC000400 |  |
0.852 | D05ATI |  |
0.421 | ||
| ENC000431 |  |
0.848 | D0O1PH |  |
0.411 | ||
| ENC000433 |  |
0.836 | D0T9TJ |  |
0.395 | ||
| ENC000761 |  |
0.812 | D00MLW |  |
0.368 | ||
| ENC000715 |  |
0.812 | D0Z1QC |  |
0.320 | ||