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-methylphenol
	Molecular Formula	C8H10O2
	IUPAC Name*	2-methoxy-4-methylphenol
	SMILES	CC1=CC(=C(C=C1)O)OC
	InChI	InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
	InChIKey	PETRWTHZSKVLRE-UHFFFAOYSA-N
	Synonyms	2-METHOXY-4-METHYLPHENOL; 93-51-6; Creosol; 4-Methylguaiacol; 2-Methoxy-p-cresol; 4-Methyl guaiacol; Phenol, 2-methoxy-4-methyl-; Homoguaiacol; p-Methylguaiacol; p-Creosol; 2-Methoxy-4-cresol; 4-Hydroxy-3-methoxytoluene; p-Cresol, 2-methoxy-; 4-Methyl-2-methoxyphenol; 2-methoxy-4-methyl-phenol; 3-Methoxy-4-hydroxytoluene; Rohkcrsol; Kreosol; Cresolum drudum; 4-Hydroxy-3-methoxy-1-methylbenzene; Valspice; Homocatechol monomethyl ether; 1-Hydroxy-2-methoxy-4-methylbenzene; FEMA No. 2671; 2-Hydroxy-5-methylanisole; NSC 4969; MFCD00002378; W9GW1KZG6N; 2-methoxy-4-methyl phenol; 2-2-Methoxy-4-methylphenol; Phenol, 4-methyl-2-methoxy; CHEBI:89886; NSC-4969; Kreosol [German]; EINECS 202-252-9; UNII-W9GW1KZG6N; BRN 1862340; P-Methylguaicol; AI3-15891; Homocatechol methyl ester; CREOSOL [MI]; 3-Methoxy-4-methyl-Phenol; DSSTox_CID_27105; DSSTox_RID_82115; DSSTox_GSID_47105; SCHEMBL92236; 2-METHOXY-P- CRESOL; CHEMBL3182715; DTXSID6047105; 2-Methoxy-4-methylphenol, 9CI; FEMA 2671; NSC4969; BCP19090; ZINC3875629; 2-Methoxy-4-methylphenol (creosol); Tox21_302681; 2-Methoxy-4-methylphenol, >=98%; AKOS000120520; CS-W021711; HY-W040971; CAS-93-51-6; 2-METHOXY-4-METHYLPHENOL [FHFI]; NCGC00256731-01; 2-Methoxy-4-methylphenol, >=98%, FG; AS-15967; SY036778; 2-Methoxy-4-methylphenol (4-methylguaiacol); 4-Methyl-2-methoxyphenol (4-methylguaiacol); FT-0612795; M0114; 2-Methoxy-4-methylphenol, analytical standard; EN300-18155; 2-Methoxy-4-methylphenol, natural, 97%, FG; D70655; Q403037; Q-100894; F0001-2237
	CAS	93-51-6
	PubChem CID	7144
	ChEMBL ID	CHEMBL3182715

*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:	138.16	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:	10	QED Weighted:	0.645

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.358	MDCK Permeability:	0.00002420
Pgp-inhibitor:	0	Pgp-substrate:	0.741
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.035

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.512	Plasma Protein Binding (PPB):	83.78%
Volume Distribution (VD):	1.007	Fu:	11.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.913	CYP1A2-substrate:	0.95
CYP2C19-inhibitor:	0.513	CYP2C19-substrate:	0.837
CYP2C9-inhibitor:	0.134	CYP2C9-substrate:	0.863
CYP2D6-inhibitor:	0.428	CYP2D6-substrate:	0.913
CYP3A4-inhibitor:	0.063	CYP3A4-substrate:	0.421

ADMET: Excretion

Clearance (CL):

13.906

Half-life (T1/2):

0.885

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.056
Drug-inuced Liver Injury (DILI):	0.104	AMES Toxicity:	0.049
Rat Oral Acute Toxicity:	0.259	Maximum Recommended Daily Dose:	0.091
Skin Sensitization:	0.731	Carcinogencity:	0.655
Eye Corrosion:	0.968	Eye Irritation:	0.992
Respiratory Toxicity:	0.465

*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
ENC000027		0.583			D06GIP		0.474
ENC000068		0.583			D0E9CD		0.462
ENC001056		0.553			D09GYT		0.340
ENC000296		0.553			D05VIX		0.339
ENC000471		0.553			D0U5CE		0.333
ENC000329		0.545			D03LGG		0.333
ENC000734		0.543			D0U0OT		0.314
ENC000095		0.538			D0C4YC		0.302
ENC000507		0.538			D0T7OW		0.295
ENC000777		0.512			D04PHC		0.292

*Note: the compound similarity was calculated by RDKIT.