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	Diphenyl disulfide
	Molecular Formula	C12H10S2
	IUPAC Name*	(phenyldisulfanyl)benzene
	SMILES	C1=CC=C(C=C1)SSC2=CC=CC=C2
	InChI	InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
	InChIKey	GUUVPOWQJOLRAS-UHFFFAOYSA-N
	Synonyms	DIPHENYL DISULFIDE; Phenyl disulfide; 882-33-7; 1,2-diphenyldisulfane; Disulfide, diphenyl; (Phenyldisulfanyl)benzene; diphenyldisulfide; Diphenyl disulphide; Biphenyl disulfide; Phenyldithiobenzene; Disulfide diphenyl; USAF E-1; 1,1'-dithiodibenzene; FEMA No. 3225; Phenyldisulfide; phenyl disulphide; diphenyldisulphide; MLS000069663; CHEMBL462861; NSC2689; 7P54H519IJ; NSC-2689; SMR000059177; 93345-44-9; NSC 2689; EINECS 212-926-4; MFCD00003065; 1,1'-disulfanediyldibenzene; phenyidisulfide; phenyldisulphide; Dithiobisbenzene; UNII-7P54H519IJ; diphenyidisulfide; phenyl-disulfide; AI3-02911; PhSSPh; Diphenyl persulfide; phenyldisulfanylbenzene; bis-(phenyl)disulfide; phenyldisulfanyl-benzene; (phenyldisulanyl)benzene; Phenyl disulfide, 8CI; Ph-S-S-Ph; Opera_ID_773; Phenyl disulfide, 99%; WLN: RSSR; DSSTox_CID_2131; (Phenyldisulfanyl)benzene #; SCHEMBL5148; Phenyl disulfide, >=98%; DSSTox_RID_76501; DSSTox_GSID_22131; DIPHENYL DISULFIDE [MI]; DTXSID6022131; FEMA 3225; DIPHENYL DISULFIDE [FHFI]; CHEBI:174102; HMS2235I05; HY-Y1177; STR01628; ZINC1641089; Tox21_200728; BDBM50450778; NSC799311; Phenyl disulfide, analytical standard; STL182756; AKOS000120953; NSC-799311; NCGC00093353-02; NCGC00258282-01; CAS-882-33-7; DB-011816; CS-0017165; P0167; EN300-20703; D72521; A842506; Diphenyl disulfide, technical, >=97.0% (HPLC); J-520380; Q2423101; F0001-2477; Z104480056; ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (DIPHENYL DISULPHIDE)
	CAS	882-33-7
	PubChem CID	13436
	ChEMBL ID	CHEMBL462861

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: No Rank at Level Subclass Direct Parent: Benzene and substituted d	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:	218.3	ALogp:	4.4
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	50.6	Aromatic Rings:	2
Heavy Atoms:	14	QED Weighted:	0.666

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.225	MDCK Permeability:	0.00001780
Pgp-inhibitor:	0.027	Pgp-substrate:	0.072
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.925

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.824	Plasma Protein Binding (PPB):	96.18%
Volume Distribution (VD):	1.389	Fu:	4.13%

ADMET: Metabolism

CYP1A2-inhibitor:	0.964	CYP1A2-substrate:	0.731
CYP2C19-inhibitor:	0.986	CYP2C19-substrate:	0.143
CYP2C9-inhibitor:	0.967	CYP2C9-substrate:	0.266
CYP2D6-inhibitor:	0.051	CYP2D6-substrate:	0.094
CYP3A4-inhibitor:	0.039	CYP3A4-substrate:	0.569

ADMET: Excretion

Clearance (CL):

11.886

Half-life (T1/2):

0.112

ADMET: Toxicity

hERG Blockers:	0.367	Human Hepatotoxicity (H-HT):	0.107
Drug-inuced Liver Injury (DILI):	0.943	AMES Toxicity:	0.905
Rat Oral Acute Toxicity:	0.047	Maximum Recommended Daily Dose:	0.03
Skin Sensitization:	0.956	Carcinogencity:	0.422
Eye Corrosion:	0.939	Eye Irritation:	0.995
Respiratory Toxicity:	0.984

*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
ENC000093		0.509			D0G1VX		0.459
ENC000295		0.467			D0T5UL		0.424
ENC000077		0.459			D04DXN		0.424
ENC000047		0.440			D07HQC		0.412
ENC001523		0.418			D0J5RN		0.412
ENC001050		0.418			D01FGR		0.406
ENC000732		0.413			D0E4DW		0.406
ENC000321		0.412			D0B1FE		0.391
ENC001449		0.406			D08HRJ		0.384
ENC001737		0.400			D0W2AN		0.384

*Note: the compound similarity was calculated by RDKIT.