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	4-Methoxyphenol
	Molecular Formula	C7H8O2
	IUPAC Name*	4-methoxyphenol
	SMILES	COC1=CC=C(C=C1)O
	InChI	InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
	InChIKey	NWVVVBRKAWDGAB-UHFFFAOYSA-N
	Synonyms	4-Methoxyphenol; Mequinol; 150-76-5; 4-Hydroxyanisole; p-Hydroxyanisole; p-Methoxyphenol; Phenol, 4-methoxy-; HYDROQUINONE MONOMETHYL ETHER; Leucobasal; MEHQ; Leucodine B; Mechinolum; P-Guaiacol; Hydroquinone methyl ether; Novo-Dermoquinona; HQMME; p-Hydroxymethoxybenzene; para-methoxyphenol; 1-Hydroxy-4-methoxybenzene; Monomethyl ether hydroquinone; 4-Methoxy-phenol; PMF (antioxidant); Phenol, p-methoxy-; USAF AN-7; Mono methyl ether hydroquinone; NSC 4960; MFCD00002332; BMS 181158; BMS-181158; NSC-4960; 6HT8U7K3AM; DTXSID4020828; CHEBI:69441; NSC4960; Mequinol (INN); NCGC00091390-02; MEQUINOL [INN]; DSSTox_CID_828; DSSTox_RID_75814; DSSTox_GSID_20828; Mechinolo [DCIT]; Mequinolum; Mechinolo; Mequinolum [INN-Latin]; CAS-150-76-5; CCRIS 5531; HSDB 4258; EINECS 205-769-8; UNII-6HT8U7K3AM; Mequinol [USAN:INN:DCF]; 4methoxyphenol; paramethoxyphenol; AI3-00841; p- methoxyphenol; p-methoxy phenol; p-methoxy-phenol; 4-methoxy phenol; Eastman HQMME; 4-(methoxy)phenol; 4HA; 4KS; para- hydroxyanisole; 4-(methyloxy)phenol; HQME; MEQUINOL [HSDB]; MEQUINOL [USAN]; Mequinol (USAN/INN); Mequinol, INN, USAN; MEQUINOL [VANDF]; PHENOL,4-METHOXY; hydroxyquinone methyl ether; MEQUINOL [MART.]; hydroquinone monomethylether; CHEMBL544; MEQUINOL [WHO-DD]; EC 205-769-8; NCIMech_000709; WLN: QR DO1; SCHEMBL21009; hydroquinone mono methyl ether; MLS002454409; MEQUINOL [ORANGE BOOK]; GTPL6827; ZINC1684; P-HYDROXYANISOLE [INCI]; SOLAGE COMPONENT MEQUINOL; SCHEMBL12015251; BDBM36295; HMS2270F04; HMS3264P13; HMS3652O08; Pharmakon1600-00212037; MEQUINOL COMPONENT OF SOLAGE; 4-Methoxyphenol, analytical standard; Tox21_111125; Tox21_202367; Tox21_302876; CCG-35855; NSC760357; STL199145; AKOS000119852; Tox21_111125_1; AC-3292; AM10685; CS-W019963; DB09516; NSC-760357; PS-3375; SB40551; 4-Methoxyphenol, ReagentPlus(R), 99%; NCGC00091390-01; NCGC00091390-03; NCGC00091390-04; NCGC00256552-01; NCGC00259916-01; BP-23487; HQMME; HYDROXYQUINONE METHYL ETHER; HY-30270; NCI60_004190; SMR001252253; DB-003965; FT-0618865; M0123; S4077; SW219760-1; 4-Methoxyphenol, purum, >=98.0% (HPLC); EN300-19649; 4-Methoxyphenol, SAJ first grade, >=97.0%; D04926; P17835; AB00641905_06; AB00641905_07; A809071; SR-01000865565; Q-200491; Q2862455; SR-01000865565-2; BRD-K45216060-001-06-8; F9995-1658; Z104474598; 4-Methoxybenzyl S-(4,6-dimethylpyrimidin-2-yl)thiocarbonate
	CAS	150-76-5
	PubChem CID	9015
	ChEMBL ID	CHEMBL544

*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:	124.14	ALogp:	1.3
HBD:	1	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.5	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.36	MDCK Permeability:	0.00001750
Pgp-inhibitor:	0	Pgp-substrate:	0.137
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.277

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.121	Plasma Protein Binding (PPB):	65.65%
Volume Distribution (VD):	2.095	Fu:	20.55%

ADMET: Metabolism

CYP1A2-inhibitor:	0.865	CYP1A2-substrate:	0.936
CYP2C19-inhibitor:	0.64	CYP2C19-substrate:	0.692
CYP2C9-inhibitor:	0.113	CYP2C9-substrate:	0.946
CYP2D6-inhibitor:	0.466	CYP2D6-substrate:	0.907
CYP3A4-inhibitor:	0.099	CYP3A4-substrate:	0.308

ADMET: Excretion

Clearance (CL):

13.468

Half-life (T1/2):

0.891

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.042
Drug-inuced Liver Injury (DILI):	0.069	AMES Toxicity:	0.084
Rat Oral Acute Toxicity:	0.385	Maximum Recommended Daily Dose:	0.027
Skin Sensitization:	0.829	Carcinogencity:	0.667
Eye Corrosion:	0.973	Eye Irritation:	0.994
Respiratory Toxicity:	0.411

*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
ENC000221		0.613			D03UOT		0.516
ENC000223		0.606			D0U5QK		0.447
ENC000086		0.567			D0W1RY		0.436
ENC000740		0.559			D0H6TP		0.408
ENC000195		0.528			D0B3QM		0.378
ENC000201		0.528			D02WAB		0.378
ENC001021		0.516			D02DPU		0.373
ENC000310		0.514			D01CRB		0.364
ENC001460		0.514			D0DJ1B		0.333
ENC001441		0.488			D0P1UX		0.328

*Note: the compound similarity was calculated by RDKIT.