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	Hexyl 2-methylbutanoate
	Molecular Formula	C11H22O2
	IUPAC Name*	hexyl 2-methylbutanoate
	SMILES	CCCCCCOC(=O)C(C)CC
	InChI	InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
	InChIKey	YUECNVSODFDKOQ-UHFFFAOYSA-N
	Synonyms	Hexyl 2-methylbutanoate; Hexyl 2-methylbutyrate; 10032-15-2; Butanoic acid, 2-methyl-, hexyl ester; BUTYRIC ACID, 2-METHYL-, HEXYL ESTER; 2-Methylbutanoic acid, n-hexyl ester; FEMA No. 3499; HEXYL-2-METHYLBUTYRATE; hexyl 2-methyl butyrate; n-Hexyl 2-methylbutanoate; n-Hexyl 2-methyl butyrate; UI17LL5Q4P; exyl 2-methylbutanoate; Hexyl 2-methylbutanoate (natural); EINECS 233-106-2; UNII-UI17LL5Q4P; BRN 1856407; AI3-33623; Hexyl 2 Methyl Butyrate; Hexyl 2-methylbutanoate #; 2-Methylbutanoic acid hexyl; DSSTox_CID_27599; DSSTox_RID_82444; DSSTox_GSID_47599; Nat.Hexyl 2 Methyl Butyrate; SCHEMBL573736; CHEMBL3561573; DTXSID4047599; N-HEXYL 2-METHYLBUTYRATE; FEMA 3499; CHEBI:156491; Tox21_302599; LMFA07010906; HEXYL 2-METHYLBUTYRATE [FCC]; AKOS015903802; HEXYL 2-METHYLBUTYRATE [FHFI]; NCGC00256766-01; AS-76706; CAS-10032-15-2; CS-0439610; FT-0613028; H1788; Hexyl 2-methylbutanoate, >=95%, FCC, FG; Hexyl 2-methylbutanoate, analytical reference material; Hexyl 2-methylbutanoate, natural (US), >=95%, FG; Q27291087
	CAS	10032-15-2
	PubChem CID	24838
	ChEMBL ID	CHEMBL3561573

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty 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:	186.29	ALogp:	3.8
HBD:	0	HBA:	2
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	13	QED Weighted:	0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.326	MDCK Permeability:	0.00002300
Pgp-inhibitor:	0.023	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.986
30% Bioavailability (F30%):	0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.923	Plasma Protein Binding (PPB):	76.00%
Volume Distribution (VD):	0.997	Fu:	29.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0.969	CYP1A2-substrate:	0.758
CYP2C19-inhibitor:	0.772	CYP2C19-substrate:	0.698
CYP2C9-inhibitor:	0.51	CYP2C9-substrate:	0.44
CYP2D6-inhibitor:	0.042	CYP2D6-substrate:	0.133
CYP3A4-inhibitor:	0.173	CYP3A4-substrate:	0.239

ADMET: Excretion

Clearance (CL):

9.903

Half-life (T1/2):

0.379

ADMET: Toxicity

hERG Blockers:	0.081	Human Hepatotoxicity (H-HT):	0.023
Drug-inuced Liver Injury (DILI):	0.092	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.065	Maximum Recommended Daily Dose:	0.012
Skin Sensitization:	0.755	Carcinogencity:	0.139
Eye Corrosion:	0.935	Eye Irritation:	0.984
Respiratory Toxicity:	0.607

*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
ENC000726		0.641			D0AY9Q		0.426
ENC000645		0.628			D01QLH		0.357
ENC000655		0.545			D05ATI		0.302
ENC000188		0.525			D06ORU		0.293
ENC002444		0.523			D0ZK8H		0.279
ENC000554		0.512			D0Z5SM		0.271
ENC000742		0.481			D0Y3KG		0.271
ENC000797		0.477			D0X4FM		0.264
ENC000855		0.465			D0H2SY		0.263
ENC000228		0.457			D0G2KD		0.260

*Note: the compound similarity was calculated by RDKIT.