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-Phenylpropyl acetate
	Molecular Formula	C11H14O2
	IUPAC Name*	3-phenylpropyl acetate
	SMILES	CC(=O)OCCCC1=CC=CC=C1
	InChI	InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
	InChIKey	JRJGKUTZNBZHNK-UHFFFAOYSA-N
	Synonyms	3-Phenylpropyl acetate; 122-72-5; Hydrocinnamyl acetate; Benzenepropanol, 1-acetate; Benzenepropanol, acetate; 3-Phenyl-1-propyl acetate; Phenylpropyl acetate; (3-Acetoxypropyl)benzene; 3-Phenyl-1-propanol, acetate; 3-Acetoxy-1-phenylpropane; 1-Acetoxy-3-phenylpropane; 1-PROPANOL, 3-PHENYL-, ACETATE; Benzenepropyl acetate; FEMA No. 2890; NSC 404453; .gamma.-Phenylpropyl acetate; Acetic Acid 3-Phenylpropyl Ester; AKW166708I; NSC-404453; 3-Phenylpropyl acetate (natural); EINECS 204-569-8; BRN 0744307; UNII-AKW166708I; AI3-18533; 3-phenylpropylacetate; 1-Propanol, acetate; 3-phenyl propyl acetate; Acetic acid 3-phenylpropyl; SCHEMBL1051; DSSTox_CID_27648; DSSTox_RID_82475; WLN: 1VO3R; DSSTox_GSID_47648; (3-Phenyl-1-propyl) acetate; DTXSID2047648; CHEBI:81257; FEMA 2890; acetic acid 3-phenyl-propyl ester; ZINC1597265; Tox21_302587; MFCD00026216; NSC404453; 3-PHENYLPROPYL ACETATE [FCC]; laquo gammaRaquo -phenylpropyl acetate; 3-PHENYLPROPYL ACETATE [FHFI]; AKOS015888394; NCGC00256801-01; CAS-122-72-5; 3-Phenylpropyl acetate, >=98%, FCC, FG; A1225; CS-0196601; C17663; D78382; A921888; Q27155198
	CAS	122-72-5
	PubChem CID	31226
	ChEMBL ID	NA

*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:	2.5
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:	0.523

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.378	MDCK Permeability:	0.00003200
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.48
30% Bioavailability (F30%):	0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.987	Plasma Protein Binding (PPB):	62.00%
Volume Distribution (VD):	1.527	Fu:	35.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.988	CYP1A2-substrate:	0.208
CYP2C19-inhibitor:	0.9	CYP2C19-substrate:	0.129
CYP2C9-inhibitor:	0.378	CYP2C9-substrate:	0.098
CYP2D6-inhibitor:	0.199	CYP2D6-substrate:	0.145
CYP3A4-inhibitor:	0.049	CYP3A4-substrate:	0.354

ADMET: Excretion

Clearance (CL):

5.943

Half-life (T1/2):

0.776

ADMET: Toxicity

hERG Blockers:	0.073	Human Hepatotoxicity (H-HT):	0.041
Drug-inuced Liver Injury (DILI):	0.274	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.017	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.824	Carcinogencity:	0.396
Eye Corrosion:	0.659	Eye Irritation:	0.988
Respiratory Toxicity:	0.046

*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		0.821			D0P2GK		0.600
ENC000308		0.659			D0P9AC		0.467
ENC000597		0.644			D00DZN		0.451
ENC004815		0.583			D0R1CR		0.429
ENC000779		0.578			D05OIS		0.429
ENC000693		0.578			D0T3LF		0.413
ENC000218		0.548			D05BMG		0.413
ENC000004		0.545			D07ONP		0.404
ENC000596		0.543			D05OFX		0.403
ENC000215		0.542			D0U0RZ		0.396

*Note: the compound similarity was calculated by RDKIT.