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	4-Methoxybenzyl formate
	Molecular Formula	C9H10O3
	IUPAC Name*	(4-methoxyphenyl)methyl formate
	SMILES	COC1=CC=C(C=C1)COC=O
	InChI	InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
	InChIKey	XPDORSROGAZEGY-UHFFFAOYSA-N
	Synonyms	4-Methoxybenzyl formate; Anisyl formate; 122-91-8; (4-methoxyphenyl)methyl formate; p-Methoxybenzyl formate; Anisyl alcohol, formate; Anisyl methanoate; Benzenemethanol, 4-methoxy-, 1-formate; p-Methoxybenzyl alcohol, formate; BENZENEMETHANOL, 4-METHOXY-, FORMATE; p-Anisyl formate; Benzyl alcohol, p-methoxy-, formate; 4-Methoxybenzenemethyl formate; FEMA No. 2101; 7N0ADO5BXI; NSC-5949; Anisyl formate (natural); Methoxybenzyl methanoate, p-; NSC 5949; EINECS 204-582-9; UNII-7N0ADO5BXI; AI3-02941; para-anisyl formate; anisyl alcohol formate; p-Methoxybenzyl methanoate; SCHEMBL6342; DSSTox_CID_27649; DSSTox_RID_82476; DSSTox_GSID_47649; ANISYL FORMATE [FCC]; ANISYL FORMATE [FHFI]; (4-methoxyphenyl)methyl ormate; CHEMBL3188181; DTXSID7047649; FEMA 2101; NSC5949; CHEBI:173752; ZINC1687335; Tox21_302535; Anisyl formate, >=90%, FCC, FG; AKOS024319071; NCGC00256666-01; AS-63839; CAS-122-91-8; Benzyl alcohol, p-methoxy-, formate (8CI); Q27268587
	CAS	122-91-8
	PubChem CID	61054
	ChEMBL ID	CHEMBL3188181

*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:	166.17	ALogp:	1.7
HBD:	0	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	35.5	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.64

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.329	MDCK Permeability:	0.00003540
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.169

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.978	Plasma Protein Binding (PPB):	41.83%
Volume Distribution (VD):	2.208	Fu:	42.16%

ADMET: Metabolism

CYP1A2-inhibitor:	0.974	CYP1A2-substrate:	0.881
CYP2C19-inhibitor:	0.926	CYP2C19-substrate:	0.713
CYP2C9-inhibitor:	0.306	CYP2C9-substrate:	0.814
CYP2D6-inhibitor:	0.577	CYP2D6-substrate:	0.877
CYP3A4-inhibitor:	0.118	CYP3A4-substrate:	0.572

ADMET: Excretion

Clearance (CL):

10.204

Half-life (T1/2):

0.82

ADMET: Toxicity

hERG Blockers:	0.046	Human Hepatotoxicity (H-HT):	0.51
Drug-inuced Liver Injury (DILI):	0.638	AMES Toxicity:	0.935
Rat Oral Acute Toxicity:	0.044	Maximum Recommended Daily Dose:	0.048
Skin Sensitization:	0.46	Carcinogencity:	0.863
Eye Corrosion:	0.057	Eye Irritation:	0.886
Respiratory Toxicity:	0.035

*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
ENC000223		0.590			D05CKR		0.344
ENC000310		0.585			D02HXS		0.339
ENC005495		0.490			D02DPU		0.339
ENC000318		0.475			D04KJO		0.333
ENC000221		0.475			D0Q1IT		0.333
ENC000298		0.457			D0D1DI		0.333
ENC000201		0.455			D0I2MK		0.318
ENC001460		0.444			D08JZS		0.315
ENC000740		0.442			D03XTC		0.314
ENC001578		0.434			D0J5DC		0.305

*Note: the compound similarity was calculated by RDKIT.