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	Chloroxine
	Molecular Formula	C9H5Cl2NO
	IUPAC Name*	5,7-dichloroquinolin-8-ol
	SMILES	C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1
	InChI	InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
	InChIKey	WDFKMLRRRCGAKS-UHFFFAOYSA-N
	Synonyms	chloroxine; 773-76-2; 5,7-Dichloroquinolin-8-ol; 5,7-Dichloro-8-hydroxyquinoline; 5,7-Dichloro-8-quinolinol; Capitrol; Chlorquinol; Dichloroxin; Quixalin; Chloroxyquinoline; Dichloroquinolinol; Dikhloroskin; Clofuzid; Endiaron; Quinolor; Dichlorohydroxyquinoline; Chlofucid; Quesyl; 5,7-Dichlorooxine; 5,7-Dichloroxine; 8-QUINOLINOL, 5,7-DICHLORO-; 5,7-Dichloro-8-oxyquinoline; Chlorohydroxyquinoline; Chloroxine [USAN]; 5,7-Dichlor-8-hydroxychinolin; NSC 3904; NSC-3904; MFCD00006786; 2I8BD50I8B; 5,7-Dichloro-8-hydroquinoline; CHEBI:59477; NSC3904; Chloroxine (USAN); AS-229; NCGC00095264-01; DSSTox_CID_2801; DSSTox_RID_76734; DSSTox_GSID_22801; CAS-773-76-2; CCRIS 5751; Capitrol Cream Shampoo; SR-01000747474; EINECS 212-258-3; BRN 0153606; UNII-2I8BD50I8B; 5,7-Dichlor-8-hydroxychinolin [German]; SQ 16401; Capitrol (TN); Spectrum_001434; CHLOROXINE [MI]; 5,7-Dichloro-8-oxine; Spectrum2_000687; Spectrum3_001156; Spectrum4_000744; Spectrum5_001444; CHLOROXINE [VANDF]; 8-Quinolinol,7-dichloro-; CHLOROXINE [MART.]; cid_2722; SCHEMBL3350; 5,7-Dichloro-8-Quinoliol; CHLOROXINE [WHO-DD]; Oprea1_486275; REGID_for_CID_2722; BSPBio_002711; KBioGR_001068; KBioSS_001914; 5-21-03-00286 (Beilstein Handbook Reference); MLS000681736; BIDD:GT0763; DivK1c_000578; SPECTRUM1503202; SPBio_000813; ZINC1131; CHEMBL1200596; CHLOROXINE [ORANGE BOOK]; DTXSID5022801; BDBM32147; HMS501M20; KBio1_000578; KBio2_001914; KBio2_004482; KBio2_007050; KBio3_002211; NINDS_000578; HMS1923K05; HMS2092N04; HMS2609A16; HMS3259E17; HMS3655G16; HMS3712O06; Pharmakon1600-01503202; Capitrol Cream Shampoo (Salt/Mix); AMY23282; component of Capitrol Cream Shampoo; HY-B0295; 5,7-Dichloro-8-quinolinol, 99%; Tox21_111494; AC9195; CCG-40039; NSC758398; s1839; STK075368; 5,7-dichloroquinolin-8-ol;chloroxine; AKOS000271338; Tox21_111494_1; AC-4820; DB01243; NC00505; NSC-758398; IDI1_000578; UPCMLD0ENAT5752182:001; NCGC00095264-02; NCGC00095264-03; NCGC00095264-04; NCGC00095264-05; SMR000312779; SY016017; TG2-36-1; SBI-0051782.P002; A9795; D0412; FT-0623709; SW198618-2; D03472; EN300-207135; AB00052323-08; AB00052323_09; AB00052323_10; SR-01000747474-2; SR-01000747474-3; W-104320; BRD-K17075857-001-06-9; Q12029435; F0918-0943; Z111781330
	CAS	773-76-2
	PubChem CID	2722
	ChEMBL ID	CHEMBL1200596

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Quinolines and derivative Subclass: Haloquinolines Direct Parent: Chloroquinolines	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:	214.04	ALogp:	3.5
HBD:	1	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	33.1	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.718

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.639	MDCK Permeability:	0.00002570
Pgp-inhibitor:	0.007	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.031
30% Bioavailability (F30%):	0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.26	Plasma Protein Binding (PPB):	97.84%
Volume Distribution (VD):	1.15	Fu:	1.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.958	CYP1A2-substrate:	0.744
CYP2C19-inhibitor:	0.309	CYP2C19-substrate:	0.468
CYP2C9-inhibitor:	0.331	CYP2C9-substrate:	0.863
CYP2D6-inhibitor:	0.214	CYP2D6-substrate:	0.619
CYP3A4-inhibitor:	0.078	CYP3A4-substrate:	0.16

ADMET: Excretion

Clearance (CL):

3.863

Half-life (T1/2):

0.363

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.083
Drug-inuced Liver Injury (DILI):	0.945	AMES Toxicity:	0.187
Rat Oral Acute Toxicity:	0.26	Maximum Recommended Daily Dose:	0.19
Skin Sensitization:	0.872	Carcinogencity:	0.507
Eye Corrosion:	0.009	Eye Irritation:	0.786
Respiratory Toxicity:	0.94

*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
ENC000117		0.277			D02HWP		1.000
ENC002806		0.273			D06AEB		0.532
ENC004703		0.266			D09SOA		0.303
ENC005704		0.264			D00CSQ		0.277
ENC002809		0.263			D01IEM		0.269
ENC000118		0.262			D03SKR		0.267
ENC005702		0.246			D0ZX2G		0.264
ENC000056		0.245			D0TG1H		0.254
ENC001978		0.243			D0T1LK		0.250
ENC005053		0.242			D0W6KM		0.250

*Note: the compound similarity was calculated by RDKIT.