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	Methyl 4-methoxybenzoate
	Molecular Formula	C9H10O3
	IUPAC Name*	methyl 4-methoxybenzoate
	SMILES	COC1=CC=C(C=C1)C(=O)OC
	InChI	InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
	InChIKey	DDIZAANNODHTRB-UHFFFAOYSA-N
	Synonyms	METHYL 4-METHOXYBENZOATE; 121-98-2; Methyl p-anisate; Methyl anisate; Methyl p-methoxybenzoate; Benzoic acid, 4-methoxy-, methyl ester; Methyl 4-Anisate; 4-Methoxybenzoic acid methyl ester; p-Anisic acid, methyl ester; p-Methoxybenzoic acid methyl ester; p-Anisic acid methyl ester; FEMA No. 2679; Benzoic acid, p-methoxy-, methyl ester; NSC 7324; 4-methoxy methylbenzoate; NSC-7324; CHEMBL1762668; CHEBI:86903; NSC7324; 2MFL7873W9; 4-methoxy-benzoic acid methyl ester; Methyl ester of p-Methoxybenzoic acid; MFCD00008437; methyl4-methoxybenzoate; methyl P-methoxy benzoate; EINECS 204-513-2; METHYL PARA-ANISATE; anisate; BRN 2208571; UNII-2MFL7873W9; AI3-00229; Methyl-p-anisate; FEMA 2679; Methyl p-anisate, 99%; bmse010016; WLN: 1OVR DO1; DSSTox_CID_27645; DSSTox_RID_82472; 4-Methoxybenzoic acid methyl; DSSTox_GSID_47645; METHYL ANISATE [FHFI]; SCHEMBL231243; F1335-0002; METHYL-4-METHOXYBENZOATE; DTXSID7047645; ZINC87933; Methyl p-anisate, >=99%, FG; NSC7324NSC 7324; Tox21_302682; AC7521; BDBM50340087; PARA-ANISIC ACID METHYL ESTER; STK041805; AKOS000501135; AC-7084; CS-W016058; HY-W015342; NCGC00256751-01; CAS-121-98-2; DS-13900; SY003911; Methyl p-anisate, >=99% (capillary GC); DB-012814; A1125; AM20050128; FT-0628647; FT-0671960; EN300-107567; AQ-917/40232598; METHYL SALICYLATE IMPURITY D [EP IMPURITY]; Q6823933; W-108443
	CAS	121-98-2
	PubChem CID	8499
	ChEMBL ID	CHEMBL1762668

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: P-methoxybenzoic acids an	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:	166.17	ALogp:	2.3
HBD:	0	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	35.5	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.63

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.437	MDCK Permeability:	0.00003210
Pgp-inhibitor:	0.008	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.014
30% Bioavailability (F30%):	0.956

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.783	Plasma Protein Binding (PPB):	83.43%
Volume Distribution (VD):	0.796	Fu:	14.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.977	CYP1A2-substrate:	0.953
CYP2C19-inhibitor:	0.917	CYP2C19-substrate:	0.647
CYP2C9-inhibitor:	0.286	CYP2C9-substrate:	0.874
CYP2D6-inhibitor:	0.211	CYP2D6-substrate:	0.874
CYP3A4-inhibitor:	0.192	CYP3A4-substrate:	0.281

ADMET: Excretion

Clearance (CL):

10.874

Half-life (T1/2):

0.845

ADMET: Toxicity

hERG Blockers:	0.137	Human Hepatotoxicity (H-HT):	0.075
Drug-inuced Liver Injury (DILI):	0.584	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.024	Maximum Recommended Daily Dose:	0.018
Skin Sensitization:	0.574	Carcinogencity:	0.227
Eye Corrosion:	0.04	Eye Irritation:	0.986
Respiratory Toxicity:	0.11

*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
ENC000201		0.703			D02DPU		0.472
ENC000195		0.615			D0Q8ZX		0.435
ENC000785		0.532			D0J5DC		0.357
ENC000221		0.526			D0TZ1G		0.356
ENC001806		0.511			D0DJ1B		0.356
ENC000318		0.487			D05CKR		0.350
ENC001578		0.471			D05PHH		0.329
ENC005495		0.469			D08HQK		0.323
ENC001441		0.468			D02XJY		0.323
ENC000638		0.457			D03XTC		0.319

*Note: the compound similarity was calculated by RDKIT.