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	Acetic acid, [bis[(trimethylsilyl)oxy]phosphinyl]-, trimethylsilyl ester
	Molecular Formula	C11H29O5PSi3
	IUPAC Name*	trimethylsilyl 2-bis(trimethylsilyloxy)phosphorylacetate
	SMILES	C[Si](C)(C)OC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C
	InChI	InChI=1S/C11H29O5PSi3/c1-18(2,3)14-11(12)10-17(13,15-19(4,5)6)16-20(7,8)9/h10H2,1-9H3
	InChIKey	BHJOIVXJMQHKIY-UHFFFAOYSA-N
	Synonyms	53044-27-2; Acetic acid, [bis[(trimethylsilyl)oxy]phosphinyl]-, trimethylsilyl ester; Phosphonoacetic Acid, 3TMS derivative; Trimethylsilyl (bis[(trimethylsilyl)oxy]phosphoryl)acetate #; [Bis[(trimethylsilyl)oxy]phosphinyl]acetic acid trimethylsilyl ester
	CAS	NA
	PubChem CID	631032
	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: Trimethylsilyl esters	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:	356.57	ALogp:	4.3
HBD:	0	HBA:	5
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	61.8	Aromatic Rings:	0
Heavy Atoms:	20	QED Weighted:	0.483

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.976	MDCK Permeability:	0.00050078
Pgp-inhibitor:	0.007	Pgp-substrate:	0.044
Human Intestinal Absorption (HIA):	0.988	20% Bioavailability (F20%):	0.908
30% Bioavailability (F30%):	0.498

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	94.22%
Volume Distribution (VD):	1.571	Fu:	20.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.498	CYP1A2-substrate:	0.977
CYP2C19-inhibitor:	0.212	CYP2C19-substrate:	0.454
CYP2C9-inhibitor:	0.072	CYP2C9-substrate:	0.75
CYP2D6-inhibitor:	0.041	CYP2D6-substrate:	0.386
CYP3A4-inhibitor:	0.036	CYP3A4-substrate:	0.076

ADMET: Excretion

Clearance (CL):

1.988

Half-life (T1/2):

0.91

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.005
Drug-inuced Liver Injury (DILI):	0.035	AMES Toxicity:	0.043
Rat Oral Acute Toxicity:	0.006	Maximum Recommended Daily Dose:	0.156
Skin Sensitization:	0.971	Carcinogencity:	0.494
Eye Corrosion:	1	Eye Irritation:	0.992
Respiratory Toxicity:	0.988

*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
ENC001123		0.421			D0K3LW		0.165
ENC001149		0.421			D0Q7ZQ		0.161
ENC000530		0.370			D04MWJ		0.152
ENC001122		0.355			D0Q6DX		0.143
ENC001272		0.342			D0U8AT		0.141
ENC001182		0.326			D01JFT		0.140
ENC001270		0.288			D0Q9HF		0.138
ENC001785		0.277			D0S1ZB		0.138
ENC000373		0.277			D0ML1F		0.137
ENC001271		0.267			D07XYV		0.136

*Note: the compound similarity was calculated by RDKIT.