NPs Basic Information
|
Name |
Dimethylsilanediol
|
| Molecular Formula | C2H8O2Si | |
| IUPAC Name* |
dihydroxy(dimethyl)silane
|
|
| SMILES |
C[Si](C)(O)O
|
|
| InChI |
InChI=1S/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3
|
|
| InChIKey |
XCLIHDJZGPCUBT-UHFFFAOYSA-N
|
|
| Synonyms |
DIMETHYLSILANEDIOL; 1066-42-8; Silanediol, dimethyl-; dihydroxy(dimethyl)silane; 1,1-Dimethylsilanediol; DNZ4KJE28U; 31692-79-2; Silanediol, 1,1-dimethyl-; EINECS 213-915-7; Dimethylsilanediol #; Dihydroxydimethylsilane; Si(OH)2Me2; UNII-DNZ4KJE28U; (CH3)2Si(OH)2; DTXSID2061434; CHEBI:23816; MFCD19441445; ZINC195751456; F71313; POLY(DIMETHYLSILOXANE) HYDROXY TERMINATED; A934210; Q1225753
|
|
| CAS | 1066-42-8 | |
| PubChem CID | 14014 | |
| 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: | 92.17 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 5 | QED Weighted: | 0.416 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.093 | MDCK Permeability: | 0.00350188 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.917 | 20% Bioavailability (F20%): | 0.124 |
| 30% Bioavailability (F30%): | 0.831 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.79 | Plasma Protein Binding (PPB): | 84.65% |
| Volume Distribution (VD): | 0.963 | Fu: | 3.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.077 | CYP1A2-substrate: | 0.686 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.578 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.649 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.053 |
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ADMET: Excretion
| Clearance (CL): | 3.573 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.169 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.659 | Carcinogencity: | 0.24 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC000792 |  |
0.409 | D03IDU |  |
0.154 | ||
| ENC001011 |  |
0.211 | D00AMQ |  |
0.143 | ||
| ENC000016 |  |
0.211 | D08QGD |  |
0.143 | ||
| ENC000814 |  |
0.190 | D08HVE |  |
0.125 | ||
| ENC000046 |  |
0.182 | D0C1QZ |  |
0.125 | ||
| ENC000465 |  |
0.176 | D04CRL |  |
0.125 | ||
| ENC000874 |  |
0.174 | D01GYT |  |
0.115 | ||
| ENC000147 |  |
0.167 | D02KJX |  |
0.111 | ||
| ENC000057 |  |
0.167 | D08HZC |  |
0.107 | ||
| ENC001269 |  |
0.167 | D07QKN |  |
0.105 | ||