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	Dimethyl sulfone
	Molecular Formula	C2H6O2S
	IUPAC Name*	methylsulfonylmethane
	SMILES	CS(=O)(=O)C
	InChI	InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
	InChIKey	HHVIBTZHLRERCL-UHFFFAOYSA-N
	Synonyms	Dimethyl sulfone; Methyl sulfone; 67-71-0; Methylsulfonylmethane; DIMETHYLSULFONE; Dimethyl sulphone; Sulfonylbismethane; Methane, sulfonylbis-; sulfonyldimethane; Sulphonylbismethane; DMSO2; Methylsulfonyl methane; METHANESULFONYLMETHANE; (methylsulfonyl)methane; METHYL SULFONYL METHANE; NSC 63345; 9H4PO4Z4FT; CHEMBL25028; Methane, 1,1'-sulfonylbis-; CHEBI:9349; NSC-63345; methylsulfone; CCRIS 2938; EINECS 200-665-9; UNII-9H4PO4Z4FT; dimethylsulfon; dimethylsulphone; methy sulfone; methyl sulphone; AI3-25306; Lignisul MSM; Sulfonylbis-methane; Opti MSM; Sulfone, dimethyl-; MFCD00007566; (methylsulphonyl)methane; Dimethyl sulfone, 98%; METHOSULFONYLMETHANE; 2-Thiapropane2,2-dioxide; MolMap_000019; DSSTox_CID_23937; DSSTox_GSID_43937; DIMETHYL SULFONE [MI]; SPECTRUM1505358; DIMETHYL SULFONE [INCI]; DTXSID4043937; DIMETHYL SULFONE [MART.]; AMY25756; HY-Y1314; NSC63345; ZINC4658606; METHYLSULFONYLMETHANE [VANDF]; Tox21_303712; BDBM50026473; METHYLSULFONYLMETHANE [USP-RS]; METHYLSULFONYLMETHANE [WHO-DD]; AKOS015897615; CCG-214558; DB14090; CAS-67-71-0; NCGC00095990-01; NCGC00357027-01; DB-050533; MYTHYLSULFONYLMETHANE (MSM) [VANDF]; CS-0017786; FT-0625160; M0509; M1239; EN300-79559; D70240; A835859; Q423842; DIMETHYL SULFOXIDE IMPURITY A [EP IMPURITY]; F0001-1776; Z417007936; Dimethyl sulfone, Standard for quantitative NMR, TraceCERT(R); Methylsulfonylmethane, United States Pharmacopeia (USP) Reference Standard; Methylsulfonylmethane, Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	67-71-0
	PubChem CID	6213
	ChEMBL ID	CHEMBL25028

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organosulfur compounds Class: Sulfonyls Subclass: Sulfones Direct Parent: Sulfones	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:	94.14	ALogp:	-0.4
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	42.5	Aromatic Rings:	0
Heavy Atoms:	5	QED Weighted:	0.426

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.341	MDCK Permeability:	0.00001770
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.966	Plasma Protein Binding (PPB):	9.92%
Volume Distribution (VD):	0.581	Fu:	88.97%

ADMET: Metabolism

CYP1A2-inhibitor:	0.281	CYP1A2-substrate:	0.969
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.738
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.067
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.128
CYP3A4-inhibitor:	0.004	CYP3A4-substrate:	0.68

ADMET: Excretion

Clearance (CL):

1.208

Half-life (T1/2):

0.611

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.228
Drug-inuced Liver Injury (DILI):	0.039	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.038
Skin Sensitization:	0.567	Carcinogencity:	0.334
Eye Corrosion:	0.012	Eye Irritation:	0.942
Respiratory Toxicity:	0.056

*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
ENC000522		0.533			D0T5DE		0.313
ENC000568		0.176			D08OKJ		0.313
ENC000403		0.174			D0VB3Y		0.313
ENC005488		0.174			D02LDN		0.313
ENC000418		0.174			D0BG4W		0.313
ENC000135		0.167			D07CEI		0.313
ENC000713		0.167			D07SUG		0.243
ENC000410		0.154			D04YPN		0.220
ENC000682		0.150			D0C3YQ		0.217
ENC000010		0.150			D08HVE		0.200

*Note: the compound similarity was calculated by RDKIT.