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	Isoflurane
	Molecular Formula	C3H2ClF5O
	IUPAC Name*	2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
	SMILES	C(C(F)(F)F)(OC(F)F)Cl
	InChI	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
	InChIKey	PIWKPBJCKXDKJR-UHFFFAOYSA-N
	Synonyms	isoflurane; 26675-46-7; Forane; 1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether; 2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane; Forene; Aerrane; Isoflurano; Compound 469; IsoFlo; Isofluranum; Ethane, 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-; R-E 235dal; Terrell; Ether, 1-chloro-2,2,2-trifluoroethyl difluoromethyl; HSDB 8057; CYS9AKD70P; COMPOUND-469; CHEBI:6015; 2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane; Isofluranum [INN-Latin]; NCGC00181037-01; AErrane (Veterinary); Difluoromethyl 1-chloro-2,2,2-trifluoroethyl ether (Isoflurane); DSSTox_CID_752; DSSTox_RID_75769; DSSTox_GSID_20752; Isoba; Isofor; Isoforine; Isorrane; R-E 235da1; Isoflurano [INN-Spanish]; CAS-26675-46-7; Forane (TN); CCRIS 3043; Isoflurane [Anaesthetics, volatile]; EINECS 247-897-7; UNII-CYS9AKD70P; MFCD00066609; BRN 1852087; (+/-)-Isoflurane; Isoflurane [USAN:USP:INN:BAN:JAN]; TerrellHSDB 8057; Compd 469; Isoflurane, AldrichCPR; ISOFLURANE [MI]; ISOFLURANE [INN]; ISOFLURANE [JAN]; ISOFLURANE [USAN]; ISOFLURANE [VANDF]; ISOFLURANE [MART.]; SCHEMBL1532; CHEMBL1256; ISOFLURANE [USP-RS]; ISOFLURANE [WHO-DD]; difluoromethyl 1-chloro-2,2,2-trifluoroethyl ether; GTPL2505; HSDB8057; Isoflurane (JP17/USP/INN); ISOFLURANE [GREEN BOOK]; DTXSID3020752; ISOFLURANE [ORANGE BOOK]; HSDB-8057; ISOFLURANE [EP MONOGRAPH]; BDBM217353; ISOFLURANE [USP MONOGRAPH]; AMY33546; Tox21_112685; Tox21_200831; BBL100111; s6917; STL454337; AKOS006228574; DB00753; KS-5166; PB47772; NCGC00181037-02; NCGC00181037-03; NCGC00258385-01; AC-154802; DB-046999; CS-0017450; FT-0627416; C07518; D00545; EN300-123043; P15338; A818554; Q413918; SR-01000944965; SR-01000944965-1; W-107162; 1-Chloro-1-(difluoromethoxy)-2,2,2-trifluoroethane; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane; 1-CHLORO-2,2,2-TRIFLUROETHYL DIFLUROMETHYL ETHER; Ethane, 1-chloro-1-(difluoromethoxy)-2,2,2-trifluoro-; Z1201618663; 2-[bis(fluoranyl)methoxy]-2-chloranyl-1,1,1-tris(fluoranyl)ethane
	CAS	26675-46-7
	PubChem CID	3763
	ChEMBL ID	CHEMBL1256

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organohalogen compounds Class: Organofluorides Subclass: No Rank at Level Subclass Direct Parent: Organofluorides	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:	184.49	ALogp:	2.1
HBD:	0	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.379	MDCK Permeability:	0.00003600
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.985	Plasma Protein Binding (PPB):	90.02%
Volume Distribution (VD):	1.111	Fu:	16.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.855	CYP1A2-substrate:	0.943
CYP2C19-inhibitor:	0.068	CYP2C19-substrate:	0.85
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.025
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.123
CYP3A4-inhibitor:	0.01	CYP3A4-substrate:	0.234

ADMET: Excretion

Clearance (CL):

8.142

Half-life (T1/2):

0.281

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.973
Drug-inuced Liver Injury (DILI):	0.418	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.029	Maximum Recommended Daily Dose:	0.228
Skin Sensitization:	0.059	Carcinogencity:	0.68
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.037

*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
ENC002390		0.159			D0DP6L		1.000
ENC000150		0.121			D0H4GN		0.600
ENC001194		0.120			D0AO9S		0.500
ENC001157		0.108			D0D8VE		0.393
ENC003065		0.103			D0W6ZF		0.293
ENC003066		0.096			D07SOO		0.265
ENC001259		0.096			D0G5BK		0.225
ENC003041		0.093			D0H0KB		0.140
ENC001163		0.093			D0X7JR		0.125
ENC002300		0.090			D0Y0SW		0.123

*Note: the compound similarity was calculated by RDKIT.