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	Hexamethylcyclotrisiloxane
	Molecular Formula	C6H18O3Si3
	IUPAC Name*	2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane
	SMILES	C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C
	InChI	InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3
	InChIKey	HTDJPCNNEPUOOQ-UHFFFAOYSA-N
	Synonyms	HEXAMETHYLCYCLOTRISILOXANE; 541-05-9; Cyclotrisiloxane, hexamethyl-; 2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinane; Dimethylsiloxane cyclic trimer; CCRIS 1326; SDK 10; hexamethylcyclohexasiloxane; UNII-EPV75L8O0R; EINECS 208-765-4; AI3-62005; MFCD00005943; EPV75L8O0R; Cyclotrisiloxane, 2,2,4,4,6,6-hexamethyl-; 25084-99-5; J-200100; C6H18O3Si3; DC 246; LS 8120; DSSTox_CID_7185; EC 208-765-4; hexamethylcyclotrisiloxane d3; DSSTox_RID_78339; DSSTox_GSID_27185; SCHEMBL29235; Hexamethylcyclotrisiloxane, 98%; CHEMBL3182063; HTDJPCNNEPUOOQ-UHFFFAOYSA-; CHEBI:189167; DTXSID501337639; Tox21_303233; CH7260; AKOS008901190; ZINC169743111; NCGC00164098-01; NCGC00257091-01; AS-14775; CAS-541-05-9; hexamethyl-1,3,5,2,4,6-trioxatrisilinane; FT-0627018; H0725; 2-(boc-amino)-2-(4-hydroxyphenyl)aceticacid; Hexamethylcyclotrisiloxane, analytical standard; H11267; S09550; A923449; Q26840948; 2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinane #
	CAS	541-05-9
	PubChem CID	10914
	ChEMBL ID	CHEMBL3182063

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organometallic compounds Class: Organometalloid compounds Subclass: Organosilicon compounds Direct Parent: Organoheterosilanes	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:	222.46	ALogp:	2.2
HBD:	0	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	27.7	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.59

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.3	MDCK Permeability:	0.00005770
Pgp-inhibitor:	0.052	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.074	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.061

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	100.12%
Volume Distribution (VD):	1.839	Fu:	5.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.741	CYP1A2-substrate:	0.967
CYP2C19-inhibitor:	0.804	CYP2C19-substrate:	0.928
CYP2C9-inhibitor:	0.329	CYP2C9-substrate:	0.936
CYP2D6-inhibitor:	0.12	CYP2D6-substrate:	0.903
CYP3A4-inhibitor:	0.055	CYP3A4-substrate:	0.11

ADMET: Excretion

Clearance (CL):

2.231

Half-life (T1/2):

0.476

ADMET: Toxicity

hERG Blockers:	0.099	Human Hepatotoxicity (H-HT):	0.021
Drug-inuced Liver Injury (DILI):	0.036	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.151
Skin Sensitization:	0.876	Carcinogencity:	0.089
Eye Corrosion:	0.999	Eye Irritation:	0.997
Respiratory Toxicity:	0.408

*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
ENC000385		0.750			D0U3IG		0.100
ENC000374		0.600			D04MWJ		0.096
ENC000372		0.500			D02LPF		0.095
ENC000236		0.429			D07VDZ		0.085
ENC000386		0.375			D02LTL		0.084
ENC000387		0.333			D05QNO		0.083
ENC001134		0.300			D0Y5ZA		0.082
ENC001171		0.111			D0QC3M		0.081
ENC001213		0.111			D0Q7ZQ		0.079
ENC006024		0.109			D0Q9HF		0.078

*Note: the compound similarity was calculated by RDKIT.