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	2-Methoxy-4-vinylphenol
	Molecular Formula	C9H10O2
	IUPAC Name*	4-ethenyl-2-methoxyphenol
	SMILES	COC1=C(C=CC(=C1)C=C)O
	InChI	InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
	InChIKey	YOMSJEATGXXYPX-UHFFFAOYSA-N
	Synonyms	2-Methoxy-4-vinylphenol; 7786-61-0; 4-vinylguaiacol; p-Vinylguaiacol; 4-ETHENYL-2-METHOXYPHENOL; 4-Hydroxy-3-methoxystyrene; Phenol, 4-ethenyl-2-methoxy-; o-methoxy-p-vinylphenol; para-vinylguaiacol; Guaiacol, 4-vinyl-; p-Vinyl guaiacol; Phenol, 2-methoxy-4-vinyl-; 4-vinyl-2-methoxyphenol; 4-Hydroxy-3-methoxyvinylbenzene; 2-METHOXY-4-VINYL-PHENOL; FEMA No. 2675; 3-Methoxy-4-hydroxystyrene; Guaiacol, 4-vinyl; Varamol 106; CHEBI:42438; 2-methoxy-4-vinyl phenol; 2M4VP; DA069CTH0O; Phenol, 2-methoxy-4-ethenyl; Phenol, 4-vinyl, 2-methoxy; 4-hydroxy-3-methoxyphenylethene; CHEMBL1232595; 2-(4-hydroxy-3-methoxyphenyl)ethene; 31853-85-7; 4-vinyl guaiacol; EUG; CCRIS 548; Vinylcatechol-O-methyl ether, P-; EINECS 232-101-2; UNII-DA069CTH0O; BRN 2044521; varamol; Vinyl guaiacol; p-Vinyl guaicol; 4-vinylguaiacole; 4-Ethenylguaiacol; 4-Vinyl-O-guaiacol; 2-Methoxy-vinylphenol; 2-Metoxy-4-vinyl-phenol; 2-Methoxy-4-ethenylphenol; bmse010071; 4-ethenyl-2-methoxy-phenol; DSSTox_CID_31102; DSSTox_GSID_52529; SCHEMBL54199; 3-06-00-04981 (Beilstein Handbook Reference); 2-?Methoxy-?4-?vinylphenol; DTXSID7052529; (4-Hydroxy-3-methoxyphenyl)ethene; BCP27800; ZINC1849800; Tox21_304024; BDBM50548720; MFCD00015437; AKOS015890494; DB03514; FS-3782; HY-W019940; 2-methoxy-4-vinylphenol (vinylguaiacol); 2-METHOXY-4-VINYLPHENOL [FHFI]; 2-Methoxy-4-vinylphenol, >=98%, FG; NCGC00357234-01; Vinylguaiacol (4-vinyl-2-methoxyphenol); BP-11167; CAS-7786-61-0; 2-Methoxy-4-vinylphenol (4-vinylguaiacol); 4-Vinyl-2-methoxyphenol (4-vinylguaiacol); DB-003488; 2-Methoxy-4-vinylphenol, analytical standard; 4-Vinyl-2-methoxyphenol ( p-vinylguaiacol); AM20041169; CS-0031749; FT-0619552; C17883; EN300-1832370; 786M610; A839253; Q4596898; W-104295; 2-METHOXY-4-VINYLPHENOL (STABILIZED WITH TBC); 4M4
	CAS	7786-61-0
	PubChem CID	332
	ChEMBL ID	CHEMBL1232595

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: Methoxyphenols Direct Parent: Methoxyphenols	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:	150.17	ALogp:	2.4
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.5	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.702

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.453	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0.001	Pgp-substrate:	0.169
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.344	Plasma Protein Binding (PPB):	87.26%
Volume Distribution (VD):	0.918	Fu:	11.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.901	CYP1A2-substrate:	0.888
CYP2C19-inhibitor:	0.102	CYP2C19-substrate:	0.682
CYP2C9-inhibitor:	0.096	CYP2C9-substrate:	0.882
CYP2D6-inhibitor:	0.051	CYP2D6-substrate:	0.898
CYP3A4-inhibitor:	0.06	CYP3A4-substrate:	0.337

ADMET: Excretion

Clearance (CL):

13.581

Half-life (T1/2):

0.874

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.172
Drug-inuced Liver Injury (DILI):	0.496	AMES Toxicity:	0.1
Rat Oral Acute Toxicity:	0.348	Maximum Recommended Daily Dose:	0.196
Skin Sensitization:	0.596	Carcinogencity:	0.73
Eye Corrosion:	0.96	Eye Irritation:	0.99
Respiratory Toxicity:	0.787

*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
ENC000068		0.714			D0E9CD		0.538
ENC000095		0.615			D0V9EN		0.327
ENC000172		0.583			D0U5CE		0.319
ENC001101		0.581			D03LGG		0.319
ENC001056		0.512			D09GYT		0.296
ENC000296		0.512			D0U0OT		0.296
ENC000507		0.500			D06GIP		0.283
ENC000777		0.477			D0C4YC		0.283
ENC001052		0.465			D0T7OW		0.277
ENC000033		0.447			D04PHC		0.275

*Note: the compound similarity was calculated by RDKIT.