NPs Basic Information
|
Name |
Octadecyltrichlorosilane
|
| Molecular Formula | C18H37Cl3Si | |
| IUPAC Name* |
trichloro(octadecyl)silane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
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|
| InChI |
InChI=1S/C18H37Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3
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|
| InChIKey |
PYJJCSYBSYXGQQ-UHFFFAOYSA-N
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|
| Synonyms |
OCTADECYLTRICHLOROSILANE; 112-04-9; Trichloro(octadecyl)silane; n-Octadecyltrichlorosilane; Silane, trichlorooctadecyl-; Trichlorooctadecylsilane; Silane, octadecyltrichloro-; octadecyl trichlorosilane; Stearyltrichlorosilane; n-octadecyl trichlorosilane; 1QLE771PKE; Trichlorooctadecylsilane (>99.0%); NSC-96644; MFCD00000484; 33520-90-0; Trichlorostearylsilane; UNII-1QLE771PKE; HSDB 7783; EINECS 203-930-7; CO9750; NSC 96644; UN1800; SCHEMBL79778; WLN: G-SI-GG18; ghl.PD_Mitscher_leg0.1312; DTXSID50868051; AMY42258; NSC96644; Trichloro(octadecyl)silane, >=90%; AKOS008901233; ZINC169743026; UN 1800; TRICHLORO(OCTADECYL)SILANE [HSDB]; DB-041035; FT-0631636; O0079; T3815; D91794; Octadecyltrichlorosilane [UN1800] [Corrosive]; Q651915; J-002697
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|
| CAS | 112-04-9 | |
| PubChem CID | 8157 | |
| 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: | 387.9 | ALogp: | 8.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.118 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.888 | MDCK Permeability: | 0.00000753 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.899 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 102.45% |
| Volume Distribution (VD): | 4.678 | Fu: | 0.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.122 | CYP1A2-substrate: | 0.19 |
| CYP2C19-inhibitor: | 0.368 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.217 | CYP2D6-substrate: | 0.05 |
| CYP3A4-inhibitor: | 0.232 | CYP3A4-substrate: | 0.057 |
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ADMET: Excretion
| Clearance (CL): | 3.496 | Half-life (T1/2): | 0.21 |
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ADMET: Toxicity
| hERG Blockers: | 0.318 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.213 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 1 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.98 |
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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 | ||
| ENC000527 |  |
0.773 | D00AOJ |  |
0.633 | ||
| ENC000429 |  |
0.746 | D07ILQ |  |
0.544 | ||
| ENC000428 |  |
0.746 | D00FGR |  |
0.505 | ||
| ENC000521 |  |
0.746 | D0Z5SM |  |
0.487 | ||
| ENC000284 |  |
0.746 | D05ATI |  |
0.416 | ||
| ENC000285 |  |
0.714 | D0O1PH |  |
0.407 | ||
| ENC000745 |  |
0.714 | D00STJ |  |
0.397 | ||
| ENC000400 |  |
0.701 | D0T9TJ |  |
0.333 | ||
| ENC000486 |  |
0.701 | D0P1RL |  |
0.317 | ||
| ENC000666 |  |
0.694 | D00MLW |  |
0.304 | ||