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	Dodecamethylcyclohexasiloxane
	Molecular Formula	C12H36O6Si6
	IUPAC Name*	2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane
	SMILES	C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C
	InChI	InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3
	InChIKey	IUMSDRXLFWAGNT-UHFFFAOYSA-N
	Synonyms	DODECAMETHYLCYCLOHEXASILOXANE; 540-97-6; Cyclohexasiloxane, dodecamethyl-; Cyclomethicone 6; 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane; Cyclohexasiloxane; XHK3U310BA; 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane; EINECS 208-762-8; UNII-XHK3U310BA; HSDB 7723; EC 208-762-8; dodecamethyl cyclohexasiloxane; SCHEMBL93785; XIAMETER PMX-0246; CYCLOHEXASILOXANE [INCI]; DTXSID6027183; IUMSDRXLFWAGNT-UHFFFAOYSA-; CHEBI:191103; CYCLOMETHICONE 6 [USP-RS]; MFCD00144215; AKOS015839990; ZINC169794506; FS-5671; DODECAMETHYLCYCLOHEXASILOXANE [MI]; DODECAMETHYLCYCLOHEXASILOXANE [HSDB]; DB-008587; D2040; DODECAMETHYLCYCLOHEXASILOXANE [WHO-DD]; FT-0625566; S08515; T71035; Dodecamethylcyclohexasiloxane, analytical standard; A914553; Q27293843; 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane #; Cyclohexasiloxane, 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-; 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane 95%; 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane, 95%; 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane, AldrichCPR; Cyclomethicone 6, United States Pharmacopeia (USP) Reference Standard; 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexa; D-6
	CAS	540-97-6
	PubChem CID	10911
	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:	444.92	ALogp:	4.3
HBD:	0	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	55.4	Aromatic Rings:	1
Heavy Atoms:	24	QED Weighted:	0.497

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.901	MDCK Permeability:	0.00007950
Pgp-inhibitor:	0.047	Pgp-substrate:	0.277
Human Intestinal Absorption (HIA):	0.971	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.04

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	108.23%
Volume Distribution (VD):	3.286	Fu:	20.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.235	CYP1A2-substrate:	0.97
CYP2C19-inhibitor:	0.866	CYP2C19-substrate:	0.955
CYP2C9-inhibitor:	0.851	CYP2C9-substrate:	0.97
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.93
CYP3A4-inhibitor:	0.41	CYP3A4-substrate:	0.067

ADMET: Excretion

Clearance (CL):

2.556

Half-life (T1/2):

0.179

ADMET: Toxicity

hERG Blockers:	0.428	Human Hepatotoxicity (H-HT):	0.004
Drug-inuced Liver Injury (DILI):	0.023	AMES Toxicity:	0.038
Rat Oral Acute Toxicity:	0.001	Maximum Recommended Daily Dose:	0.309
Skin Sensitization:	0.935	Carcinogencity:	0.034
Eye Corrosion:	1	Eye Irritation:	0.997
Respiratory Toxicity:	0.05

*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
ENC000236		0.857			D0H2DQ		0.088
ENC000374		0.833			D02YIZ		0.084
ENC000386		0.750			D04JMQ		0.083
ENC000387		0.667			D0Z1ZM		0.083
ENC000385		0.667			D03HJK		0.083
ENC001134		0.600			D06IGU		0.082
ENC000375		0.500			D07VDZ		0.082
ENC000530		0.121			D06ZUP		0.080
ENC001785		0.114			D0Q6OS		0.074
ENC003081		0.111			D09YHJ		0.074

*Note: the compound similarity was calculated by RDKIT.