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	Cyclodecasiloxane, eicosamethyl-
	Molecular Formula	C20H60O10Si10
	IUPAC Name*	2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-icosamethyl-1,3,5,7,9,11,13,15,17,19-decaoxa-2,4,6,8,10,12,14,16,18,20-decasilacycloicosane
	SMILES	C[Si]1(O[Si](O[Si](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)C)(C)C)C
	InChI	InChI=1S/C20H60O10Si10/c1-31(2)21-32(3,4)23-34(7,8)25-36(11,12)27-38(15,16)29-40(19,20)30-39(17,18)28-37(13,14)26-35(9,10)24-33(5,6)22-31/h1-20H3
	InChIKey	CDNNKGWZSNSADW-UHFFFAOYSA-N
	Synonyms	Cyclodecasiloxane, eicosamethyl-; 18772-36-6; EICOSAMETHYLCYCLODECASILOXANE; YDP9OL0I11; 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-icosamethyl-1,3,5,7,9,11,13,15,17,19-decaoxa-2,4,6,8,10,12,14,16,18,20-decasilacycloicosane; UNII-YDP9OL0I11; CYCLOMETHICONE 10; Icosamethyl-cyclodecasiloxane; Eicosamethyl-cyclodecasiloxane; SCHEMBL1087120; DTXSID9066411; Q27294476; 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-Icosamethylcyclodecasiloxane; 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-Icosamethylcyclodecasiloxane #; CYCLODECASILOXANE, 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-EICOSAMETHYL-
	CAS	18772-36-6
	PubChem CID	519601
	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:	741.5	ALogp:	7.2
HBD:	0	HBA:	10
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	92.3	Aromatic Rings:	1
Heavy Atoms:	40	QED Weighted:	0.238

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.48	MDCK Permeability:	0.00016366
Pgp-inhibitor:	0.002	Pgp-substrate:	0.99
Human Intestinal Absorption (HIA):	0.999	20% Bioavailability (F20%):	0.027
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	128.66%
Volume Distribution (VD):	4.805	Fu:	87.08%

ADMET: Metabolism

CYP1A2-inhibitor:	0.12	CYP1A2-substrate:	0.967
CYP2C19-inhibitor:	0.845	CYP2C19-substrate:	0.977
CYP2C9-inhibitor:	0.865	CYP2C9-substrate:	0.99
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.953
CYP3A4-inhibitor:	0.571	CYP3A4-substrate:	0.036

ADMET: Excretion

Clearance (CL):

2.478

Half-life (T1/2):

0.055

ADMET: Toxicity

hERG Blockers:	0.404	Human Hepatotoxicity (H-HT):	0
Drug-inuced Liver Injury (DILI):	0.012	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0	Maximum Recommended Daily Dose:	0.335
Skin Sensitization:	0.957	Carcinogencity:	0.012
Eye Corrosion:	1	Eye Irritation:	0.996
Respiratory Toxicity:	0.011

*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		0.900			D0H2DQ		0.080
ENC000386		0.800			D03HJK		0.078
ENC000236		0.700			D0Z1ZM		0.078
ENC000372		0.600			D06IGU		0.077
ENC000374		0.500			D06ZUP		0.076
ENC000385		0.400			D02YIZ		0.074
ENC000375		0.300			D04JMQ		0.073
ENC001271		0.105			D0TG7I		0.072
ENC003081		0.103			D0E4SI		0.068
ENC000373		0.103			D0O3YF		0.067

*Note: the compound similarity was calculated by RDKIT.