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	Triclosan
	Molecular Formula	C12H7Cl3O2
	IUPAC Name*	5-chloro-2-(2,4-dichlorophenoxy)phenol
	SMILES	C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
	InChI	InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
	InChIKey	XEFQLINVKFYRCS-UHFFFAOYSA-N
	Synonyms	triclosan; 3380-34-5; 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL; Irgasan; 2,4,4'-Trichloro-2'-hydroxydiphenyl ether; Cloxifenolum; Triclosanum; Irgasan DP300; Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-; Stri-Dex Cleansing Bar; CH 3565; 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol; 2,4,4'-Trichloro-2'-hydroxy diphenyl ether; CHEBI:164200; Ether, 2'-hydroxy-2,4,4'-trichlorodiphenyl; Phenyl ether, 2'-hydroxy-2,4,4'-trichloro-; CHEMBL849; NSC-759151; CH-3565; 4NM5039Y5X; DNDI1246774; Triclosan 10 microg/mL in Cyclohexane; TCL; NCGC00159417-02; NCGC00159417-05; NCGC00159417-06; Stri-Dex Face Wash; Aquasept; Sapoderm; Lexol 300; DSSTox_CID_12498; DSSTox_RID_78958; DSSTox_GSID_32498; Triclosanum [INN-Latin]; DP-300; Caswell No. 186A; Cloxifenol; SMR000471847; CAS-3380-34-5; HSDB 7194; Triclosan (USP/INN); SR-01000762974; EINECS 222-182-2; EPA Pesticide Chemical Code 054901; BRN 2057142; Sterzac; Stri-Dex cleansing bar (TN); UNII-4NM5039Y5X; CCRIS 9253; Triclosan USP; 1nhg; Triclosan [USAN:USP:INN:BAN]; Triclosan; Irgasan; MFCD00800992; Irgasan DP 30; TCCP; Neostrata Antibacterial Facial Cleanser; 3p9t; 4w9n; TRICLOSAN [INN]; TRICLOSAN [MI]; TRICLOSAN [HSDB]; TRICLOSAN [INCI]; TRICLOSAN [USAN]; TRICLOSAN [VANDF]; Epitope ID:119683; TRICLOSAN [MART.]; SCHEMBL3269; TRICLOSAN [USP-RS]; TRICLOSAN [WHO-DD]; MLS001066347; MLS001074876; MLS001335937; MLS001335938; BDBM8726; ZINC2216; TRICLOSAN [ORANGE BOOK]; DTXSID5032498; TRICLOSAN [USP MONOGRAPH]; HMS2093L17; HMS2270M06; HMS3259K19; HMS3715H11; HMS3872N03; Pharmakon1600-01505465; Irgasan, >=97.0% (HPLC); HY-B1119; Tox21_111648; Tox21_400079; DP 300; NSC759151; s4541; STL451034; AKOS015850380; Tox21_111648_1; CCG-213459; CH-3635; CS-4718; DB08604; KS-5356; NC00516; NSC 759151; COLGATE TOTAL COMPONENT TRICLOSAN; NCGC00159417-03; NCGC00159417-04; NCGC00159417-07; NCGC00159417-08; 2,4,4'-trichloro-2'-hydroxydiphenylethe; AC-10667; 5-chloro-2-(2, 4-dichlorophenoxy)phenol; SBI-0206807.P001; TRICLOSAN COMPONENT OF COLGATE TOTAL; 5-chloro-2-(2,4-di-chloro-phenoxy)-phenol; FT-0609773; T1872; D06226; D70549; S00100; 5-Chloro-2-(2,4-dichlorophenoxy)phenol, 97%; AB00698074_08; EN300-1272333; Triclosan, Antibiotic for Culture Media Use Only; 380T345; A821950; Q408646; 2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol; Q-201866; SR-01000762974-2; SR-01000762974-3; BRD-K41731458-001-04-5; BRD-K41731458-001-09-4; Triclosan, certified reference material, TraceCERT(R); F2173-0825; Triclosan, United States Pharmacopeia (USP) Reference Standard; Triclosan, Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	3380-34-5
	PubChem CID	5564
	ChEMBL ID	CHEMBL849

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Diphenylethers Direct Parent: Diphenylethers	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:	289.5	ALogp:	5.0
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	29.5	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.796

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.863	MDCK Permeability:	0.00000983
Pgp-inhibitor:	0.012	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.754

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.082	Plasma Protein Binding (PPB):	100.67%
Volume Distribution (VD):	1.137	Fu:	0.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.984	CYP1A2-substrate:	0.437
CYP2C19-inhibitor:	0.946	CYP2C19-substrate:	0.092
CYP2C9-inhibitor:	0.835	CYP2C9-substrate:	0.9
CYP2D6-inhibitor:	0.776	CYP2D6-substrate:	0.782
CYP3A4-inhibitor:	0.117	CYP3A4-substrate:	0.341

ADMET: Excretion

Clearance (CL):

7.208

Half-life (T1/2):

0.243

ADMET: Toxicity

hERG Blockers:	0.141	Human Hepatotoxicity (H-HT):	0.048
Drug-inuced Liver Injury (DILI):	0.874	AMES Toxicity:	0.043
Rat Oral Acute Toxicity:	0.056	Maximum Recommended Daily Dose:	0.427
Skin Sensitization:	0.78	Carcinogencity:	0.309
Eye Corrosion:	0.025	Eye Irritation:	0.932
Respiratory Toxicity:	0.309

*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
ENC001364		0.342			D00CSQ		1.000
ENC001367		0.313			D01IEM		0.412
ENC002601		0.311			D00AXJ		0.388
ENC002587		0.301			D0J9ZR		0.387
ENC001961		0.293			D04GYO		0.375
ENC004820		0.293			D00NJL		0.370
ENC002077		0.292			D02VMJ		0.359
ENC001537		0.284			D0EV8E		0.349
ENC001848		0.280			D0X8XA		0.333
ENC000083		0.277			D0E0OG		0.325

*Note: the compound similarity was calculated by RDKIT.