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	Hexadecamethylcyclooctasiloxane
	Molecular Formula	C16H48O8Si8
	IUPAC Name*	2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane
	SMILES	C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C
	InChI	InChI=1S/C16H48O8Si8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25/h1-16H3
	InChIKey	XKJMJYZFAWYREL-UHFFFAOYSA-N
	Synonyms	HEXADECAMETHYLCYCLOOCTASILOXANE; 556-68-3; Cyclooctasiloxane, hexadecamethyl-; Hexadecamethyl-cyclooctasioxane; hexadecamethyl-cyclooctasiloxane; 2YAW49T07J; 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane; UNII-2YAW49T07J; EINECS 209-137-2; CYCLOMETHICONE 8; Hexadecamethylcycloctasiloxane; SCHEMBL450212; DTXSID0060305; CHEBI:87984; MFCD30725759; AKOS030227996; ZINC195751360; LS-14549; H1288; Q27160001; 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-Hexadecamethylcyclohexadecaneoctasiloxane; 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-Hexadecamethylcyclooctasiloxane #; CYCLOOCTASILOXANE, 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-HEXADECAMETHYL-
	CAS	556-68-3
	PubChem CID	11170
	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: 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:	593.2	ALogp:	5.7
HBD:	0	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	73.8	Aromatic Rings:	1
Heavy Atoms:	32	QED Weighted:	0.323

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.222	MDCK Permeability:	0.00010523
Pgp-inhibitor:	0.013	Pgp-substrate:	0.952
Human Intestinal Absorption (HIA):	0.995	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	118.05%
Volume Distribution (VD):	4.091	Fu:	43.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.169	CYP1A2-substrate:	0.969
CYP2C19-inhibitor:	0.866	CYP2C19-substrate:	0.968
CYP2C9-inhibitor:	0.882	CYP2C9-substrate:	0.982
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.942
CYP3A4-inhibitor:	0.54	CYP3A4-substrate:	0.049

ADMET: Excretion

Clearance (CL):

2.557

Half-life (T1/2):

0.1

ADMET: Toxicity

hERG Blockers:	0.459	Human Hepatotoxicity (H-HT):	0.001
Drug-inuced Liver Injury (DILI):	0.016	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0	Maximum Recommended Daily Dose:	0.335
Skin Sensitization:	0.949	Carcinogencity:	0.021
Eye Corrosion:	1	Eye Irritation:	0.996
Respiratory Toxicity:	0.022

*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
ENC000387		0.889			D0H2DQ		0.090
ENC000236		0.875			D0Z1ZM		0.085
ENC001134		0.800			D03HJK		0.085
ENC000372		0.750			D06IGU		0.085
ENC000374		0.625			D06ZUP		0.083
ENC000385		0.500			D02YIZ		0.081
ENC000375		0.375			D04JMQ		0.080
ENC003081		0.120			D0TG7I		0.078
ENC000373		0.119			D0E4SI		0.074
ENC001783		0.113			D07VDZ		0.069

*Note: the compound similarity was calculated by RDKIT.