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-Methylbutyl acetate
	Molecular Formula	C7H14O2
	IUPAC Name*	2-methylbutyl acetate
	SMILES	CCC(C)COC(=O)C
	InChI	InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
	InChIKey	XHIUFYZDQBSEMF-UHFFFAOYSA-N
	Synonyms	2-METHYLBUTYL ACETATE; 624-41-9; 2-Methyl-1-butyl acetate; 1-Butanol, 2-methyl-, acetate; Acetic acid 2-methylbutyl ester; 2-methyl-1-butanol acetate; 1-Butanol, 2-methyl-, 1-acetate; 2-methyl butyl acetate; FEMA No. 3644; 2-methylbutanol acetate; Active amyl acetate; 2-Methybutyl acetate; IY8732E0YC; CHEBI:50585; 2-Methylbutyl acetate (natural); EINECS 210-843-8; UNII-IY8732E0YC; starbld0000221; Aceticacidmethylbutylester; DSSTox_CID_7254; DSSTox_RID_78371; DSSTox_GSID_27254; Nat.d-2-Methylbutyl Acetate; SCHEMBL309720; CHEMBL3188103; DTXSID2027254; FEMA 3644; XHIUFYZDQBSEMF-UHFFFAOYSA-; 2-Methylbutyl acetate, 99%, FG; 2-METHYLBUTYL ACETATE [FCC]; Tox21_200883; MFCD00040494; 2-METHYLBUTYL ACETATE [FHFI]; AKOS015902767; (+/-)-2-METHYLBUTYL ACETATE; NCGC00248864-01; NCGC00258437-01; 2-METHYLBUTYL ACETATE, (+/-)-; CAS-624-41-9; LS-13346; 2-Methylbutyl acetate, analytical standard; 2-Methylbutyl Acetate (Active Amyl Acetate); A1076; CS-0454341; FT-0628830; 2-Methylbutyl acetate, natural, >=95%, FG
	CAS	624-41-9
	PubChem CID	12209
	ChEMBL ID	CHEMBL3188103

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Carboxylic acid derivativ Direct Parent: Carboxylic acid esters	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:	130.18	ALogp:	2.1
HBD:	0	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.277	MDCK Permeability:	0.00002940
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.048
30% Bioavailability (F30%):	0.353

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.997	Plasma Protein Binding (PPB):	38.04%
Volume Distribution (VD):	1.021	Fu:	71.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.624	CYP1A2-substrate:	0.12
CYP2C19-inhibitor:	0.08	CYP2C19-substrate:	0.783
CYP2C9-inhibitor:	0.036	CYP2C9-substrate:	0.147
CYP2D6-inhibitor:	0.044	CYP2D6-substrate:	0.219
CYP3A4-inhibitor:	0.022	CYP3A4-substrate:	0.281

ADMET: Excretion

Clearance (CL):

7.166

Half-life (T1/2):

0.749

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.037
Drug-inuced Liver Injury (DILI):	0.222	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.042	Maximum Recommended Daily Dose:	0.022
Skin Sensitization:	0.713	Carcinogencity:	0.555
Eye Corrosion:	0.949	Eye Irritation:	0.984
Respiratory Toxicity:	0.159

*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
ENC000819		0.594			D0ZK8H		0.483
ENC000246		0.593			D0Q9HF		0.371
ENC000225		0.536			D0Q6DX		0.348
ENC000211		0.486			D04MWJ		0.316
ENC001138		0.484			D02KBD		0.280
ENC000603		0.484			D0U7BW		0.263
ENC000312		0.462			D07ZTO		0.250
ENC005511		0.438			D0FM2P		0.250
ENC000602		0.419			D05PLH		0.228
ENC000182		0.407			D0M1PQ		0.225

*Note: the compound similarity was calculated by RDKIT.