EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Tetrakis(trimethylsiloxy)silane
	Molecular Formula	C12H36O4Si5
	IUPAC Name*	tetrakis(trimethylsilyl) silicate
	SMILES	C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
	InChI	InChI=1S/C12H36O4Si5/c1-17(2,3)13-21(14-18(4,5)6,15-19(7,8)9)16-20(10,11)12/h1-12H3
	InChIKey	VNRWTCZXQWOWIG-UHFFFAOYSA-N
	Synonyms	3555-47-3; TETRAKIS(TRIMETHYLSILOXY)SILANE; Tetrakis(trimethylsilyl) orthosilicate; tetrakis(trimethylsilyl) silicate; Tetrakis(trimethylsilyloxy)silane; Trisiloxane, 1,1,1,5,5,5-hexamethyl-3,3-bis(trimethylsiloxy)-; 55L9T9A11I; Trisiloxane, 1,1,1,5,5,5-hexamethyl-3,3-bis((trimethylsilyl)oxy)-; Trisiloxane, 1,1,1,5,5,5-hexamethyl-3,3-bis[(trimethylsilyl)oxy]-; UNII-55L9T9A11I; TETRATRIMETHYLSILYL SILICATE; EINECS 222-613-4; SCHEMBL28013; DTXSID9042463; Tetrakis(trimethylsilyl)orthosilicate; MFCD00051587; AKOS025295217; ZINC169746866; FS-5542; Tetrakis(trimethylsilyloxy)silane, 97%; Tetrakis(trimethylsilyl) orthosilicate #; CS-0187690; T3494; D92706; SILICIC ACID, TETRAKIS(TRIMETHYLSILYL) ESTER; Q27261316; 1,1,5,5,5-Hexamethyl-3,3-bis((trimethylsilyl)oxy)trisiloxane; SILICIC ACID (H4SIO4), TETRAKIS(TRIMETHYLSILYL) ESTER; 1,1,1,5,5,5-hexamethyl-3,3-bis-(trimethylsilanyloxy)-trisiloxane; SILANOL, TRIMETHYL-, TETRAESTER WITH SILICIC ACID (H4SIO4)
	CAS	3555-47-3
	PubChem CID	19086
	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: Trialkylheterosilanes	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:	384.84	ALogp:	4.8
HBD:	0	HBA:	4
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	36.9	Aromatic Rings:	0
Heavy Atoms:	21	QED Weighted:	0.537

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.964	MDCK Permeability:	0.00016661
Pgp-inhibitor:	0.009	Pgp-substrate:	0.061
Human Intestinal Absorption (HIA):	0.965	20% Bioavailability (F20%):	0.477
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	100.97%
Volume Distribution (VD):	3.691	Fu:	46.82%

ADMET: Metabolism

CYP1A2-inhibitor:	0.592	CYP1A2-substrate:	0.98
CYP2C19-inhibitor:	0.628	CYP2C19-substrate:	0.955
CYP2C9-inhibitor:	0.477	CYP2C9-substrate:	0.895
CYP2D6-inhibitor:	0.122	CYP2D6-substrate:	0.881
CYP3A4-inhibitor:	0.078	CYP3A4-substrate:	0.113

ADMET: Excretion

Clearance (CL):

3.37

Half-life (T1/2):

0.411

ADMET: Toxicity

hERG Blockers:	0.345	Human Hepatotoxicity (H-HT):	0.004
Drug-inuced Liver Injury (DILI):	0.007	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0	Maximum Recommended Daily Dose:	0.549
Skin Sensitization:	0.942	Carcinogencity:	0.075
Eye Corrosion:	1	Eye Irritation:	0.997
Respiratory Toxicity:	0.401

*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
ENC001271		0.646			D0H2DQ		0.094
ENC000373		0.506			D0Z1ZM		0.094
ENC001784		0.422			D0L2UN		0.090
ENC001783		0.407			D02YIZ		0.089
ENC001785		0.403			D04JMQ		0.088
ENC001404		0.370			D03HJK		0.087
ENC001122		0.346			D06IGU		0.086
ENC001182		0.333			D0K3LW		0.086
ENC001123		0.325			D05SJW		0.085
ENC001149		0.325			D06ZUP		0.084

*Note: the compound similarity was calculated by RDKIT.