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	3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid
	Molecular Formula	C11H15NO4
	IUPAC Name*	3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
	SMILES	COC1=C(C=C(C=C1)C(CC(=O)O)N)OC
	InChI	InChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
	InChIKey	FGCXSFRGPCUBPW-UHFFFAOYSA-N
	Synonyms	3-amino-3-(3,4-dimethoxyphenyl)propanoic acid; 34841-09-3; 3-Amino-3-(3,4-dimethoxyphenyl)propionic acid; 34840-85-2; 3-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid; DL-3-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid; MFCD00735172; 3-amino-3-(3,4-dimethoxy-phenyl)propionic acid; (R)-3-Amino-3-(3,4-dimethoxy-phenyl)-propionicacid; DL-BETA-(3,4-DIMETHOXYPHENYL)ALANINE; Octvl 2-furoate; 3-Amino-3-(3,4-dimethoxy-phenyl)-propionicacid; Oprea1_306666; Oprea1_623871; SCHEMBL2991798; DTXSID80956314; ACT04406; ALBB-007472; BBL005122; STK396906; 3,4-Dimethoxy-D-EC-homophenylglycine; AKOS000116454; AKOS016043241; 3-(3,4-Dimethoxyphenyl)-beta-alanine; AB07008; AB17737; CS-W013043; 3-(3,4-Dimethoxyphenyl)-beta-alanine #; AC-23775; SY033673; DB-016849; DB-031729; A6114; FT-0630330; FT-0687322; FT-0771645; beta-Amino-3,4-dimethoxybenzenepropanoic acid; EN300-05376; 3-amino-3-(3,4-dimethoxyphenyl) propanoic acid; 3-(3,4-DIMETHOXYPHENYL)-DL-BETA-ALANINE; 3-amino-3-(3',4'-dimethoxyphenyl)propionic acid; 3-amino-3-(3, 4-dimethoxyphenyl) propanoic acid; 7R-0605; 841A093; A822430; AG-205/40088415; SR-01000509532; J-019779; Propanoic acid, 3-amino-3-(3,4-dimethoxyphenyl)-; Q-102260; SR-01000509532-1; 3-AMINO-3-(3,4-DIMETHOXYPHENYL)PROPANOICACID; 3-Amino-3-(3,4-dimethoxyphenyl)propionic acid, 97%; Z56895737; 3-AMINO-3-(3,4-DIMETHOXYPHENYL)PROPIONOIC ACID
	CAS	34840-85-2
	PubChem CID	597182
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Beta amino acids and deri	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:	225.24	ALogp:	-2.4
HBD:	2	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	81.8	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.796

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.443	MDCK Permeability:	0.00079007
Pgp-inhibitor:	0.001	Pgp-substrate:	0.327
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.654	Plasma Protein Binding (PPB):	8.53%
Volume Distribution (VD):	0.329	Fu:	87.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.22
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.459
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.553
CYP2D6-inhibitor:	0.027	CYP2D6-substrate:	0.652
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.15

ADMET: Excretion

Clearance (CL):

7.899

Half-life (T1/2):

0.836

ADMET: Toxicity

hERG Blockers:	0.044	Human Hepatotoxicity (H-HT):	0.585
Drug-inuced Liver Injury (DILI):	0.045	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.632	Maximum Recommended Daily Dose:	0.148
Skin Sensitization:	0.115	Carcinogencity:	0.209
Eye Corrosion:	0.026	Eye Irritation:	0.048
Respiratory Toxicity:	0.925

*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
ENC000712		0.560			D02XJY		0.415
ENC000478		0.529			D09GYT		0.407
ENC000499		0.528			D0Q9ON		0.367
ENC000501		0.521			D0E6OC		0.358
ENC001461		0.436			D0FN7J		0.343
ENC000325		0.407			D01AJY		0.328
ENC000168		0.404			D0E9CD		0.327
ENC004830		0.404			D0DJ1B		0.324
ENC000367		0.404			D0U0OT		0.317
ENC001055		0.389			D01SAT		0.310

*Note: the compound similarity was calculated by RDKIT.