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	Oxaflumazine disuccinate
	Molecular Formula	C34H44F3N3O10S
	IUPAC Name*	butanedioic acid;10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
	SMILES	C1COC(OC1)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F.C(CC(=O)O)C(=O)O.C(CC(=O)O)C(=O)O
	InChI	InChI=1S/C26H32F3N3O2S.2C4H6O4/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25;25-3(6)1-2-4(7)8/h1-2,5-8,19,25H,3-4,9-18H2;21-2H2,(H,5,6)(H,7,8)
	InChIKey	GGEQGDSOSYWSPU-UHFFFAOYSA-N
	Synonyms	Oxaflumazine disuccinate; Oxaflumine; 7450-97-7; Oxaflumazine succinate; SD 270-31; JP68P9753Z; butanedioic acid;10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine; EINECS 231-219-1; UNII-JP68P9753Z; DTXSID30225502; OXAFLUMAZINE DISUCCINATE [MI]; Phenothiazine, 10-(3-(4-(2-m-dioxan-2-ylethyl)-1-piperazinyl)propyl)-2-(trifluoromethyl)-, disuccinate; Succinic acid, compound with 10-(3-(4-(2-(1,3-dioxan-2-yl)ethyl)piperazin-1-yl)propyl)-2-(trifluoromethyl)-10H-phenothiazine (2:1); SD-270-31; Q27281624; 10-(3-(4-(2-(1,3-DIOXAN-2-YL)ETHYL)-1-PIPERAZINYL)PROPYL)-2-(TRIFLUOROMETHYL)-10H-PHENOTHIAZINE, DISUCCINATE
	CAS	7450-97-7
	PubChem CID	81955
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzothiazines Subclass: Phenothiazines Direct Parent: Phenothiazines	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:	743.8	ALogp:	5.3
HBD:	4	HBA:	17
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	203.0	Aromatic Rings:	5
Heavy Atoms:	51	QED Weighted:	0.2

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.133	MDCK Permeability:	0.00001340
Pgp-inhibitor:	0.999	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.983
30% Bioavailability (F30%):	0.926

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.995	Plasma Protein Binding (PPB):	93.33%
Volume Distribution (VD):	2.294	Fu:	3.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.126	CYP1A2-substrate:	0.287
CYP2C19-inhibitor:	0.195	CYP2C19-substrate:	0.962
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.166
CYP2D6-inhibitor:	0.982	CYP2D6-substrate:	0.885
CYP3A4-inhibitor:	0.154	CYP3A4-substrate:	0.906

ADMET: Excretion

Clearance (CL):

13.56

Half-life (T1/2):

0.002

ADMET: Toxicity

hERG Blockers:	0.993	Human Hepatotoxicity (H-HT):	0.716
Drug-inuced Liver Injury (DILI):	0.404	AMES Toxicity:	0.041
Rat Oral Acute Toxicity:	0.622	Maximum Recommended Daily Dose:	0.873
Skin Sensitization:	0.555	Carcinogencity:	0.253
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.962

*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
ENC001488		0.211			D0P5SA		0.562
ENC004066		0.205			D03NTJ		0.520
ENC001325		0.197			D0R4OM		0.500
ENC002115		0.196			D01QML		0.468
ENC005326		0.196			D0L0MB		0.468
ENC003576		0.195			D02HED		0.454
ENC003524		0.188			D0B2UZ		0.396
ENC004494		0.184			D0AO6B		0.395
ENC002014		0.183			D0Y0ER		0.390
ENC004716		0.183			D05NOS		0.375

*Note: the compound similarity was calculated by RDKIT.