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	1-Methoxy-4-methylbenzene
	Molecular Formula	C8H10O
	IUPAC Name*	1-methoxy-4-methylbenzene
	SMILES	CC1=CC=C(C=C1)OC
	InChI	InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
	InChIKey	CHLICZRVGGXEOD-UHFFFAOYSA-N
	Synonyms	4-Methylanisole; 1-METHOXY-4-METHYLBENZENE; 104-93-8; 4-Methoxytoluene; p-Methylanisole; p-Methoxytoluene; Benzene, 1-methoxy-4-methyl-; p-methyl anisole; p-Cresol methyl ether; p-Cresyl methyl ether; Anisole, p-methyl-; 4-Methyl anisole; Methyl p-cresol; Methyl p-tolyl ether; p-Tolyl methyl ether; Methyl p-cresyl ether; 1-Methyl-4-methoxybenzene; 4-Methyl-1-methoxybenzene; 4-Methylphenol methyl ether; Methyl 4-methylphenyl ether; para-Methylanisole; Methyl-para-cresol; para-Methoxytoluene; Methyl p-methylphenyl ether; p-methylanisol; 4-methylanisol; para-Cresyl methyl ether; para-methyl anisole; 1-Methoxy-4-methyl-benzene; FEMA No. 2681; 4-Methylanizole; NSC 6254; para-Methyl anisol; 4-methylmethoxybenzene; 10FAI0OR9W; CHEMBL154155; CHEBI:89728; NSC-6254; Toluene, 4-methoxy-; FEMA Number 2681; PARA-CRESOL DEUTEROMETHYL ETHER; HSDB 5363; EINECS 203-253-7; UNII-10FAI0OR9W; AI3-07621; p- methylanisole; p-Methyl-Anisole; p-Methoxy toluene; 4-methoxy-toluene; MFCD00008413; VANADIUMGALLIDE; P- METHOXYTOLUENE; 4-Methylanisole, 99%; DSSTox_CID_6710; 1-methyoxy-4-methylbenzene; EC 203-253-7; DSSTox_RID_78191; DSSTox_GSID_26710; SCHEMBL12464; 4-CRESOL METHYL ETHER; WLN: 1OR D1; P-METHYLANISOLE [FHFI]; SCHEMBL2489775; P-METHYL ANISOLE [FCC]; PARA-CRESOL METHYL ETHER; DTXSID9026710; SCHEMBL12015216; cresyl methyl ether, methylanisol; FEMA 2681; AMY5180; NSC6254; ZINC1693359; 4-Methylanisole, analytical standard; Tox21_201081; BDBM50008555; STL268886; AKOS000121016; 4-Methylanisole, >=99%, FCC, FG; CS-W013551; HY-W012835; NCGC00248917-01; NCGC00258634-01; 1-METHOXY-4-METHYLBENZENE [HSDB]; BS-23266; CAS-104-93-8; FT-0618970; M0149; EN300-16112; W-108799; Q15726084; Z53834227; F0001-0094
	CAS	104-93-8
	PubChem CID	7731
	ChEMBL ID	CHEMBL154155

*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:	122.16	ALogp:	2.7
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.556

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.287	MDCK Permeability:	0.00002320
Pgp-inhibitor:	0.001	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.116
30% Bioavailability (F30%):	0.335

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.885	Plasma Protein Binding (PPB):	87.22%
Volume Distribution (VD):	2.234	Fu:	9.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.964	CYP1A2-substrate:	0.958
CYP2C19-inhibitor:	0.914	CYP2C19-substrate:	0.878
CYP2C9-inhibitor:	0.349	CYP2C9-substrate:	0.869
CYP2D6-inhibitor:	0.374	CYP2D6-substrate:	0.92
CYP3A4-inhibitor:	0.142	CYP3A4-substrate:	0.525

ADMET: Excretion

Clearance (CL):

11.149

Half-life (T1/2):

0.677

ADMET: Toxicity

hERG Blockers:	0.088	Human Hepatotoxicity (H-HT):	0.09
Drug-inuced Liver Injury (DILI):	0.265	AMES Toxicity:	0.104
Rat Oral Acute Toxicity:	0.032	Maximum Recommended Daily Dose:	0.036
Skin Sensitization:	0.634	Carcinogencity:	0.674
Eye Corrosion:	0.975	Eye Irritation:	0.994
Respiratory Toxicity:	0.105

*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
ENC000318		0.613			D02DPU		0.373
ENC000201		0.571			D0DJ1B		0.333
ENC000233		0.567			D0P1UX		0.328
ENC000223		0.559			D05CKR		0.327
ENC001460		0.556			D09WKB		0.317
ENC000298		0.526			D0J5DC		0.308
ENC000086		0.516			D09GYT		0.300
ENC000310		0.514			D08JZS		0.299
ENC000199		0.486			D06OIV		0.298
ENC000638		0.475			D0X0WU		0.288

*Note: the compound similarity was calculated by RDKIT.