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	Tetradecamethylcycloheptasiloxane
	Molecular Formula	C14H42O7Si7
	IUPAC Name*	2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane
	SMILES	C[Si]1(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
	InChI	InChI=1S/C14H42O7Si7/c1-22(2)15-23(3,4)17-25(7,8)19-27(11,12)21-28(13,14)20-26(9,10)18-24(5,6)16-22/h1-14H3
	InChIKey	GSANOGQCVHBHIF-UHFFFAOYSA-N
	Synonyms	TETRADECAMETHYLCYCLOHEPTASILOXANE; 107-50-6; Cyclomethicone 7; Cycloheptasiloxane, tetradecamethyl-; 2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane; tetradecamethyl cycloheptasiloxane; KCK5L8VU47; Tetradecamethylcyclotetradecaneheptasiloxane; UNII-KCK5L8VU47; EINECS 203-496-9; SCHEMBL375229; DTXSID8059348; CHEBI:87988; CYCLOHEPTASILOXANE [INCI]; MFCD30534308; AKOS028110683; Cycloheptasiloxane,2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-; J182.220I; T2678; T71579; Q27160005; 2,2,4,4,6,6,8,8,10,10,12,12,14,14-Tetradecamethylcycloheptasiloxane; 2,2,4,4,6,6,8,8,10,10,12,12,14,14-Tetradecamethylcycloheptasiloxane #; 2,2,4,4,6,6,8,8,10,10,12,12,14,14-TETRADECAMETHYLCYCLOTETRADECANEHEPTASILOXANE; CYCLOHEPTASILOXANE, 2,2,4,4,6,6,8,8,10,10,12,12,14,14-TETRADECAMETHYL-; D7
	CAS	107-50-6
	PubChem CID	7874
	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:	519.07	ALogp:	5.0
HBD:	0	HBA:	7
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	64.6	Aromatic Rings:	1
Heavy Atoms:	28	QED Weighted:	0.399

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.068	MDCK Permeability:	0.00009180
Pgp-inhibitor:	0.028	Pgp-substrate:	0.74
Human Intestinal Absorption (HIA):	0.988	20% Bioavailability (F20%):	0.021
30% Bioavailability (F30%):	0.034

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	113.00%
Volume Distribution (VD):	3.707	Fu:	29.76%

ADMET: Metabolism

CYP1A2-inhibitor:	0.198	CYP1A2-substrate:	0.969
CYP2C19-inhibitor:	0.87	CYP2C19-substrate:	0.962
CYP2C9-inhibitor:	0.876	CYP2C9-substrate:	0.977
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.936
CYP3A4-inhibitor:	0.49	CYP3A4-substrate:	0.057

ADMET: Excretion

Clearance (CL):

2.581

Half-life (T1/2):

0.134

ADMET: Toxicity

hERG Blockers:	0.47	Human Hepatotoxicity (H-HT):	0.002
Drug-inuced Liver Injury (DILI):	0.019	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.001	Maximum Recommended Daily Dose:	0.328
Skin Sensitization:	0.943	Carcinogencity:	0.027
Eye Corrosion:	1	Eye Irritation:	0.996
Respiratory Toxicity:	0.032

*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
ENC000386		0.875			D0H2DQ		0.097
ENC000372		0.857			D03HJK		0.090
ENC000387		0.778			D0Z1ZM		0.090
ENC000374		0.714			D06IGU		0.089
ENC001134		0.700			D06ZUP		0.087
ENC000385		0.571			D02YIZ		0.086
ENC000375		0.429			D04JMQ		0.085
ENC003081		0.121			D0E4SI		0.078
ENC001784		0.114			D0TG7I		0.077
ENC000373		0.110			D07VDZ		0.075

*Note: the compound similarity was calculated by RDKIT.