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	Anisole
	Molecular Formula	C7H8O
	IUPAC Name*	anisole
	SMILES	COC1=CC=CC=C1
	InChI	InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
	InChIKey	RDOXTESZEPMUJZ-UHFFFAOYSA-N
	Synonyms	ANISOLE; Methoxybenzene; 100-66-3; Methyl phenyl ether; Benzene, methoxy-; Anisol; Phenyl methyl ether; Phenoxymethane; Anizol; Phenol methyl ether; Ether, methyl phenyl; Methoxy-Benzene; 4-methoxybenzene; HSDB 44; FEMA No. 2097; methylphenyl ether; NSC 7920; Ether, methyl phenyl-; B3W693GAZH; CHEBI:16579; NSC-7920; MFCD00008354; Benzene, methoxy; FEMA Number 2097; EINECS 202-876-1; UN2222; UNII-B3W693GAZH; anisole-; AI3-00042; 4-methoxy benzene; Anethole,(S); Methyl phenyl-Ether; Anisole, 8CI; Methoxy-Benzeneanisole; Anisole-[13C]; ANISOLE [FHFI]; ANISOLE [HSDB]; ANISOLE [FCC]; ANISOLE [MI]; Methoxy-benzene (anisol); ANISOLE [USP-RS]; bmse010217; EC 202-876-1; SCHEMBL1205; WLN: 1OR; Anisole, analytical standard; Anisole, anhydrous, 99.7%; SCHEMBL497674; Aqualine™ Standard 1.1; CHEMBL278024; DTXSID4041608; SCHEMBL12015260; Anisole, ReagentPlus(R), 99%; NSC7920; CHEBI:192244; METHOXY-BENZENE (ANISOL); Anisole, >=99%, FCC, FG; ZINC897131; AMY38503; BDBM50386177; STL263485; AKOS000120161; ZINC329788065; ZINC329788108; CCG-266043; UN 2222; Anisole [UN2222] [Flammable liquid]; LS-13275; DB-003588; A0492; FT-0628309; FT-0652964; FT-0662229; EN300-16114; A14924; C01403; M03556; Q312244; J-000194; Z53833865; F1908-0172; Anisole, United States Pharmacopeia (USP) Reference Standard; Anisole, Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	100-66-3
	PubChem CID	7519
	ChEMBL ID	CHEMBL278024

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenol ethers Subclass: Anisoles Direct Parent: Anisoles	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:	108.14	ALogp:	2.1
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.536

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.162	MDCK Permeability:	0.00002870
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.102
30% Bioavailability (F30%):	0.485

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.764	Plasma Protein Binding (PPB):	83.15%
Volume Distribution (VD):	2.203	Fu:	13.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.96	CYP1A2-substrate:	0.94
CYP2C19-inhibitor:	0.777	CYP2C19-substrate:	0.845
CYP2C9-inhibitor:	0.124	CYP2C9-substrate:	0.764
CYP2D6-inhibitor:	0.087	CYP2D6-substrate:	0.861
CYP3A4-inhibitor:	0.052	CYP3A4-substrate:	0.362

ADMET: Excretion

Clearance (CL):

10.21

Half-life (T1/2):

0.802

ADMET: Toxicity

hERG Blockers:	0.064	Human Hepatotoxicity (H-HT):	0.067
Drug-inuced Liver Injury (DILI):	0.149	AMES Toxicity:	0.074
Rat Oral Acute Toxicity:	0.02	Maximum Recommended Daily Dose:	0.024
Skin Sensitization:	0.751	Carcinogencity:	0.616
Eye Corrosion:	0.983	Eye Irritation:	0.995
Respiratory Toxicity:	0.243

*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
ENC000064		0.536			D05OIS		0.438
ENC000174		0.500			D0T3LF		0.417
ENC000203		0.484			D05BMG		0.417
ENC000052		0.483			D0X9RY		0.412
ENC000208		0.459			D0U0RZ		0.395
ENC001914		0.459			D0P6UB		0.385
ENC000654		0.459			D0H0HJ		0.378
ENC000191		0.455			D0P9AC		0.368
ENC000192		0.455			D0G1OZ		0.366
ENC000033		0.455			D0LG8E		0.366

*Note: the compound similarity was calculated by RDKIT.