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-Phenylethyl propionate
	Molecular Formula	C11H14O2
	IUPAC Name*	2-phenylethyl propanoate
	SMILES	CCC(=O)OCCC1=CC=CC=C1
	InChI	InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
	InChIKey	HVGZQCSMLUDISR-UHFFFAOYSA-N
	Synonyms	2-Phenylethyl propionate; Phenethyl propionate; 122-70-3; Propanoic acid, 2-phenylethyl ester; 2-Phenylethyl propanoate; Phenylethyl propionate; 2-Phenethyl propionate; Benzylcarbinyl propionate; EcoPCO ACU; Phenethyl alcohol, propionate; PROPIONIC ACID, PHENETHYL ESTER; Phenethyl popanoate; Japanese Beetle Bait; 2-Phenethylpropionate; Phenethyl propanoate; ENT 18544; FEMA No. 2867; NSC-404457; NSC 404457; phenylethyl propanoate; phenyl ethyl propionate; Phenylethyl n-propionate; Propionic acid, 2-phenylethyl ester; MFCD00027008; 2-Phenyl ethyl propanoate; 9VFI60EUHW; 2-Phenylethanol, propanoate; Caswell No. 655D; Phenethyl propionate (natural); HSDB 7428; EINECS 204-567-7; UNII-9VFI60EUHW; beta-Phenylethyl propionate; EPA Pesticide Chemical Code 102601; BRN 2097455; AI3-18544; Propionic Acid 2-Phenylethyl Ester; phenylethylpropionate; Phenylethanol propanoate; beta -phenylethyl propionate; DSSTox_CID_15156; DSSTox_RID_79241; WLN: 2VO2R; DSSTox_GSID_35156; .beta.-Phenylethyl propionate; 3-06-00-01709 (Beilstein Handbook Reference); SCHEMBL114088; Propionic Acid Phenethyl Ester; 2-Phenethyl propionate, 98%; CHEMBL1867360; DTXSID6035156; FEMA 2867; CHEBI:173825; ZINC393781; PHENETHYL PROPIONATE [FHFI]; PHENETHYL PROPIONATE [HSDB]; AMY25546; Phenethyl propionate, >=98%, FG; Tox21_300974; NSC404457; PHENYL ETHYL PROPIONATE [FCC]; AKOS024319073; NCGC00164415-01; NCGC00164415-02; NCGC00254876-01; AS-62125; CAS-122-70-3; SY049056; DB-041682; CS-0152637; FT-0631707; P1823; D71192; Q4596915; PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2; PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2
	CAS	122-70-3
	PubChem CID	31225
	ChEMBL ID	CHEMBL1867360

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: No Rank at Level Subclass Direct Parent: Benzene and substituted d	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:	178.23	ALogp:	2.8
HBD:	0	HBA:	2
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.311	MDCK Permeability:	0.00003720
Pgp-inhibitor:	0.003	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.875

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.627	Plasma Protein Binding (PPB):	86.51%
Volume Distribution (VD):	0.887	Fu:	12.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.986	CYP1A2-substrate:	0.27
CYP2C19-inhibitor:	0.953	CYP2C19-substrate:	0.156
CYP2C9-inhibitor:	0.508	CYP2C9-substrate:	0.18
CYP2D6-inhibitor:	0.178	CYP2D6-substrate:	0.179
CYP3A4-inhibitor:	0.101	CYP3A4-substrate:	0.371

ADMET: Excretion

Clearance (CL):

13.082

Half-life (T1/2):

0.839

ADMET: Toxicity

hERG Blockers:	0.099	Human Hepatotoxicity (H-HT):	0.051
Drug-inuced Liver Injury (DILI):	0.123	AMES Toxicity:	0.034
Rat Oral Acute Toxicity:	0.017	Maximum Recommended Daily Dose:	0.035
Skin Sensitization:	0.908	Carcinogencity:	0.393
Eye Corrosion:	0.467	Eye Irritation:	0.968
Respiratory Toxicity:	0.045

*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
ENC000216		0.732			D0P2GK		0.532
ENC000596		0.732			D0P9AC		0.467
ENC004815		0.652			D00DZN		0.451
ENC000779		0.651			D0R1CR		0.429
ENC000598		0.644			D05OIS		0.429
ENC000215		0.609			D0T3LF		0.413
ENC000217		0.575			D05BMG		0.413
ENC000208		0.545			D07ONP		0.404
ENC000308		0.545			D0U0RZ		0.396
ENC000004		0.545			D0R0UJ		0.392

*Note: the compound similarity was calculated by RDKIT.