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	Allyl benzyl ether
	Molecular Formula	C10H12O
	IUPAC Name*	prop-2-enoxymethylbenzene
	SMILES	C=CCOCC1=CC=CC=C1
	InChI	InChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
	InChIKey	HUGHWHMUUQNACD-UHFFFAOYSA-N
	Synonyms	Allyl benzyl ether; 14593-43-2; ((Allyloxy)methyl)benzene; prop-2-enoxymethylbenzene; Benzene, [(2-propenyloxy)methyl]-; alpha-(Allyloxy)toluene; Allylbenzyl ether; Benzyl allyl ether; Benzene, ((2-propenyloxy)methyl)-; BQZ35CE79E; [(prop-2-en-1-yloxy)methyl]benzene; MFCD00078288; Ether, allyl benzyl; EINECS 238-638-9; (allyloxymethyl)benzene; allyloxy-methyl-benzene; AI3-07338; Allyl benzyl ether, 99%; UNII-BQZ35CE79E; [(Allyloxy)methyl]benzene #; C6H5CH2OCH2CH=CH2; SCHEMBL149658; CHEMBL3905781; DTXSID3074529; SCHEMBL13158965; AMY5442; 3-(BENZYLOXY)-1-PROPENE; BDBM188218; ZINC2555302; CS1050; AKOS015889627; Benzene, [(2-propen-1-yloxy)methyl]-; AS-62579; SY052476; ((2-PROPEN-1-YLOXY)METHYL)BENZENE; DB-097384; CS-0157968; FT-0694811; EN300-92204; US9073941, 34; J-008172; Q63408739
	CAS	14593-43-2
	PubChem CID	84542
	ChEMBL ID	CHEMBL3905781

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzylethers Direct Parent: Benzylethers	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:	148.2	ALogp:	2.6
HBD:	0	HBA:	1
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.47

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.198	MDCK Permeability:	0.00005340
Pgp-inhibitor:	0.016	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.515
30% Bioavailability (F30%):	0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.831	Plasma Protein Binding (PPB):	77.96%
Volume Distribution (VD):	1.233	Fu:	15.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.563	CYP1A2-substrate:	0.305
CYP2C19-inhibitor:	0.526	CYP2C19-substrate:	0.243
CYP2C9-inhibitor:	0.107	CYP2C9-substrate:	0.099
CYP2D6-inhibitor:	0.03	CYP2D6-substrate:	0.31
CYP3A4-inhibitor:	0.055	CYP3A4-substrate:	0.305

ADMET: Excretion

Clearance (CL):

7.774

Half-life (T1/2):

0.827

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.035
Drug-inuced Liver Injury (DILI):	0.024	AMES Toxicity:	0.083
Rat Oral Acute Toxicity:	0.197	Maximum Recommended Daily Dose:	0.035
Skin Sensitization:	0.911	Carcinogencity:	0.124
Eye Corrosion:	0.762	Eye Irritation:	0.993
Respiratory Toxicity:	0.064

*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
ENC000308		0.500			D05OIS		0.486
ENC000596		0.500			D0P9AC		0.452
ENC000128		0.487			D05BMG		0.429
ENC000217		0.487			D0T3LF		0.429
ENC000053		0.487			D0U0RZ		0.409
ENC000205		0.486			D0R0UJ		0.404
ENC000203		0.486			D0P6UB		0.400
ENC000014		0.486			D0P2GK		0.396
ENC000215		0.468			D0G1OZ		0.383
ENC001728		0.455			D0R1CR		0.383

*Note: the compound similarity was calculated by RDKIT.