Natural Product: ENC000469

NPs Basic Information

Download MOL File
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:
  • Kingdom: Organic compounds
    • Superclass: Organometallic compounds
      • Class: Organometalloid compounds
        • Subclass: Organosilicon compounds
          • Direct Parent: Dialkylsilanediols

ClassyFire Version 1.0
PMID:27867422

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 Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

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

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.79 Plasma Protein Binding (PPB): 84.65%
Volume Distribution (VD): 0.963 Fu: 3.33%

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

ADMET: Excretion

Clearance (CL): 3.573 Half-life (T1/2): 0.745

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
*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
*Note: the compound similarity was calculated by RDKIT.