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-Phenylpropionic acid
	Molecular Formula	C9H10O2
	IUPAC Name*	3-phenylpropanoic acid
	SMILES	C1=CC=C(C=C1)CCC(=O)O
	InChI	InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
	InChIKey	XMIIGOLPHOKFCH-UHFFFAOYSA-N
	Synonyms	hydrocinnamic acid; 3-phenylpropionic acid; 3-Phenylpropanoic acid; 501-52-0; Benzenepropanoic acid; Benzylacetic acid; Dihydrocinnamic acid; Benzenepropionic acid; 3-Phenyl propionic acid; Phenylpropanoic acid; 3-Phenyl-propionic acid; Phenylpropanoate; BETA-PHENYLPROPIONIC ACID; Phenylpropionic acid; PHENYL PROPIONIC ACID; FEMA No. 2889; NSC 9272; MFCD00002771; 3-Phenyl-n-propionic acid; CHEMBL851; .beta.-Phenylpropanoic acid; .beta.-Phenylpropionic acid; 5Q445IN5CU; CHEBI:28631; hydrocinnamate; NSC-9272; 3PP; Hydrocinnamic Acid (3-Phenylpropanoic Acid); 3-PHENYLPROPIONIC ACID3-Phenyl-propionic acid; HCI; 3-Phenylpropionic acid;3-Phenylpropanoic acid;3-Phenyl-n-propionic acid; beta-phenylpropionate; 3-Phenylpropionicacid; CCRIS 3199; 3-Phenyl propanoic acid; EINECS 207-924-5; BRN 0907515; UNII-5Q445IN5CU; Hydrozimtsaeure; Dihydrocinnamate; hydrocinnamicacid; AI3-00892; Benzenepropionate; Hyrocinnamic acid; b-Phenylpropionate; w-Phenylpropanoate; 1ahx; 1tog; 1toi; 1toj; 3-Phenylpropionsaeure; omega-Phenylpropanoate; 3-phenylproionic acid; b-Phenylpropionic acid; w-Phenylpropanoic acid; 3-Phenyl-n-propionate; beta-Phenylpropioic acid; 3-phenyl-propanoic acid; omega-Phenylpropanoic acid; Hydrocinnamic acid, 99%; bmse000675; I(2)-phenylpropionic acid; SCHEMBL3419; DSSTox_CID_27064; DSSTox_RID_82080; DSSTox_GSID_47064; 4-09-00-01752 (Beilstein Handbook Reference); HYDROCINNAMIC ACID [MI]; DTXSID2047064; NSC9272; ZINC154564; 3-Phenylpropionic acid, 99%, FG; AMY39410; HY-Y1088; 3PP; 3-PHENYLPROPIONIC ACID; Tox21_302329; BBL011572; BDBM50304072; s6254; STK286011; 3-PHENYLPROPIONIC ACID [FHFI]; AKOS000119624; BS-3829; CS-W019781; DB02024; Hydrocinnamic acid, analytical standard; NCGC00256189-01; BP-21020; CAS-501-52-0; SY001654; DB-014319; FT-0616346; H0183; 3-phenylpropanoic acid;3-Phenylpropionic Acid; EN300-17962; C05629; A851541; Q4358522; W-105981; Z57127332; F2191-0065; E76D1F9D-CBB1-4B91-8949-75B4F6F4C481
	CAS	501-52-0
	PubChem CID	107
	ChEMBL ID	CHEMBL851

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Phenylpropanoic acids Subclass: No Rank at Level Subclass Direct Parent: Phenylpropanoic acids	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:	150.17	ALogp:	1.8
HBD:	1	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.717

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.855	MDCK Permeability:	0.00003310
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.075
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.356	Plasma Protein Binding (PPB):	84.54%
Volume Distribution (VD):	0.174	Fu:	9.16%

ADMET: Metabolism

CYP1A2-inhibitor:	0.079	CYP1A2-substrate:	0.099
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.11
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.822
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.328
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.104

ADMET: Excretion

Clearance (CL):

6.589

Half-life (T1/2):

0.841

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.232
Drug-inuced Liver Injury (DILI):	0.075	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.059	Maximum Recommended Daily Dose:	0.026
Skin Sensitization:	0.324	Carcinogencity:	0.137
Eye Corrosion:	0.727	Eye Irritation:	0.983
Respiratory Toxicity:	0.04

*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
ENC000054		0.686			D0P2GK		0.610
ENC000779		0.667			D0R1CR		0.561
ENC000128		0.629			D05OIS		0.543
ENC004716		0.628			D0P9AC		0.538
ENC002014		0.628			D00DZN		0.511
ENC000216		0.585			D07ONP		0.457
ENC000693		0.585			D01ZJK		0.442
ENC000217		0.583			D05BMG		0.439
ENC000130		0.561			D0T3LF		0.439
ENC004815		0.556			D0X9RY		0.436

*Note: the compound similarity was calculated by RDKIT.