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	Octamethylcyclotetrasiloxane
	Molecular Formula	C8H24O4Si4
	IUPAC Name*	2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
	SMILES	C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C
	InChI	InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3
	InChIKey	HMMGMWAXVFQUOA-UHFFFAOYSA-N
	Synonyms	OCTAMETHYLCYCLOTETRASILOXANE; 556-67-2; Cyclotetrasiloxane, octamethyl-; 2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane; Oktamethylcyklotetrasiloxan; Cyclic dimethylsiloxane tetramer; NUC silicone VS 7207; Oktamethylzyklotetrasiloxan; octamethyl cyclotetrasiloxane; octamethyl-cyclotetrasiloxane; 2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane; CHEBI:25640; CZ227117JE; NSC-345674; OMCTS; DSSTox_CID_7205; DSSTox_RID_78349; DSSTox_GSID_27205; Union carbide 7207; Silicone SF 1173; MFCD00003269; Cyclomethicone 4; CAS-556-67-2; CCRIS 1327; HSDB 6131; Oktamethylcyklotetrasiloxan [Czech]; EINECS 209-136-7; KF 994; NSC 345674; SF 1173; UC 7207; VS 7207; BRN 1787074; UNII-CZ227117JE; volasil(tm) 244; bmse000765; EC 209-136-7; SCHEMBL18354; BIDD:ER0157; Dimethylsiloxane Cyclic Tetramer; CHEMBL1869229; DTXSID7027205; CYCLOTETRASILOXANE [INCI]; HMMGMWAXVFQUOA-UHFFFAOYSA-; OCTAMETHYCYCLOTETRASILOXANE; Octamethylcyclotetrasiloxane, 98%; CYCLOMETHICONE 4 [USP-RS]; Tox21_201398; Tox21_300547; CO9810; NSC345674; AKOS008901191; ZINC169743112; OCTAMETHYLCYCLOTETRASILOXANE [MI]; NCGC00164099-01; NCGC00164099-02; NCGC00164099-03; NCGC00254406-01; NCGC00258949-01; OCTAMETHYLCYCLOTETRASILOXANE [HSDB]; CS-0213747; FT-0688100; O0142; O9810; Octamethylcyclotetrasiloxane, analytical standard; Cyclotetrasiloxane, 2,2,4,4,6,6,8,8-octamethyl-; octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane; Q2013804; 2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane #; Cyclomethicone 4, United States Pharmacopeia (USP) Reference Standard; D4 Cyclomethicone, Pharmaceutical Secondary Standard; Certified Reference Material; 25037-57-4; d-4; D4
	CAS	556-67-2
	PubChem CID	11169
	ChEMBL ID	CHEMBL1869229

*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:	296.61	ALogp:	2.9
HBD:	0	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	36.9	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.538	MDCK Permeability:	0.00006040
Pgp-inhibitor:	0.076	Pgp-substrate:	0.017
Human Intestinal Absorption (HIA):	0.52	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.05

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	100.65%
Volume Distribution (VD):	2.341	Fu:	9.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.502	CYP1A2-substrate:	0.971
CYP2C19-inhibitor:	0.848	CYP2C19-substrate:	0.94
CYP2C9-inhibitor:	0.618	CYP2C9-substrate:	0.951
CYP2D6-inhibitor:	0.121	CYP2D6-substrate:	0.914
CYP3A4-inhibitor:	0.129	CYP3A4-substrate:	0.093

ADMET: Excretion

Clearance (CL):

2.288

Half-life (T1/2):

0.344

ADMET: Toxicity

hERG Blockers:	0.243	Human Hepatotoxicity (H-HT):	0.012
Drug-inuced Liver Injury (DILI):	0.031	AMES Toxicity:	0.038
Rat Oral Acute Toxicity:	0.004	Maximum Recommended Daily Dose:	0.213
Skin Sensitization:	0.909	Carcinogencity:	0.064
Eye Corrosion:	1	Eye Irritation:	0.997
Respiratory Toxicity:	0.204

*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
ENC000374		0.800			D07VDZ		0.088
ENC000375		0.750			D0Y5ZA		0.085
ENC000372		0.667			D02LPF		0.082
ENC000236		0.571			D04MWJ		0.081
ENC000386		0.500			D0U3IG		0.080
ENC000387		0.444			D0N6FH		0.079
ENC001134		0.400			D0S3WH		0.079
ENC000562		0.123			D02LTL		0.075
ENC001270		0.104			D05QNO		0.073
ENC001209		0.103			D0QC3M		0.073

*Note: the compound similarity was calculated by RDKIT.