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	Benzyl propionate
	Molecular Formula	C10H12O2
	IUPAC Name*	benzyl propanoate
	SMILES	CCC(=O)OCC1=CC=CC=C1
	InChI	InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
	InChIKey	VHOMAPWVLKRQAZ-UHFFFAOYSA-N
	Synonyms	BENZYL PROPIONATE; 122-63-4; Benzyl propanoate; Propanoic acid, phenylmethyl ester; Propionic acid, benzyl ester; Propionic Acid Benzyl Ester; Phenylmethyl propanoate; Phenylmethyl propionate; Benzyl propionate (natrual); FEMA No. 2150; Benzyl n-propionate; Propionic acid-benzyl ester; NSC-46100; 307DN1208L; Benzyl propinate; EINECS 204-559-3; NSC 46100; benzylpropanoate; benzyl propanate; AI3-02952; UNII-307DN1208L; enzyl n-propionate; MFCD00027003; propionic acid benzyl; Nat.Benzyl Propionate; (phenylmethyl) propanoate; propanoic acid benzyl ester; EC 204-559-3; Propionic acid, benzyl ester (6CI,7CI,8CI); DSSTox_CID_24791; DSSTox_RID_80479; DSSTox_GSID_44791; SCHEMBL111605; BENZYL PROPIONATE [FCC]; BENZYL PROPIONATE [FHFI]; CHEMBL3185609; DTXSID4044791; FEMA 2150; CHEBI:180401; ZINC394884; Benzyl propionate, >=98%, FCC; NSC46100; propanoic acid (phenylmethyl) ester; Tox21_301783; Benzyl propionate, analytical standard; AKOS005206945; DS-6366; Benzyl propionate, >=98%, FCC, FG; NCGC00256011-01; AC-17034; CAS-122-63-4; TETRAMETHYLAMMONIUMHYDROGENPHTHALATE; CS-0017193; FT-0622781; P0501; Benzyl propionate, natural, >=98%, FCC, FG; E80882; A804933; Q10869281
	CAS	122-63-4
	PubChem CID	31219
	ChEMBL ID	CHEMBL3185609

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzyloxycarbonyls Direct Parent: Benzyloxycarbonyls	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:	164.2	ALogp:	2.4
HBD:	0	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.642

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.288	MDCK Permeability:	0.00004950
Pgp-inhibitor:	0.002	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.721	Plasma Protein Binding (PPB):	82.47%
Volume Distribution (VD):	1.332	Fu:	17.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.971	CYP1A2-substrate:	0.178
CYP2C19-inhibitor:	0.859	CYP2C19-substrate:	0.238
CYP2C9-inhibitor:	0.195	CYP2C9-substrate:	0.149
CYP2D6-inhibitor:	0.035	CYP2D6-substrate:	0.18
CYP3A4-inhibitor:	0.023	CYP3A4-substrate:	0.377

ADMET: Excretion

Clearance (CL):

13.337

Half-life (T1/2):

0.891

ADMET: Toxicity

hERG Blockers:	0.114	Human Hepatotoxicity (H-HT):	0.049
Drug-inuced Liver Injury (DILI):	0.615	AMES Toxicity:	0.065
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.015
Skin Sensitization:	0.535	Carcinogencity:	0.341
Eye Corrosion:	0.475	Eye Irritation:	0.959
Respiratory Toxicity:	0.038

*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
ENC000215		0.775			D0G1VX		0.473
ENC000597		0.732			D0P2GK		0.468
ENC000308		0.711			D05OIS		0.462
ENC000214		0.628			D0R1CR		0.457
ENC000208		0.585			D00DZN		0.449
ENC000216		0.581			D0T3LF		0.442
ENC000779		0.581			D05BMG		0.442
ENC000218		0.550			D0P9AC		0.432
ENC000598		0.543			D07ONP		0.429
ENC000203		0.541			D0U0RZ		0.422

*Note: the compound similarity was calculated by RDKIT.