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	Menthyl acetate
	Molecular Formula	C12H22O2
	IUPAC Name*	(5-methyl-2-propan-2-ylcyclohexyl) acetate
	SMILES	CC1CCC(C(C1)OC(=O)C)C(C)C
	InChI	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
	InChIKey	XHXUANMFYXWVNG-UHFFFAOYSA-N
	Synonyms	Menthyl acetate; 16409-45-3; Menthol, acetate; 89-48-5; Menthyl acetate racemic; Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate; 29066-34-0; (5-methyl-2-propan-2-ylcyclohexyl) acetate; 2623-23-6; (+/-)-Menthyl acetate; 2230-87-7; 2-Isopropyl-5-methylcyclohexyl acetate; (+)-Neomenthyl acetate; d-Neomenthyl acetate; L-Menthyl acetate;(-)-Menthyl acetate; 5-Methyl-2-(1-methylethyl)cyclohexanol acetate; Neomenthol acetate; FEMA Number 2668; HSDB 824; (.+/-.)-Menthol acetate; EINECS 240-459-6; Acetic acid, p-menth-3-yl ester, dl-; AI3-36197; Menthanyl acetate; Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2R,5R)-rel-; Menthol, neo-; CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, ACETATE, (1.ALPHA.,2.BETA.,5.ALPHA.)-; 20777-36-0; EINECS 218-767-7; (5R)-2-Isopropyl-5-methylcyclohexyl acetate; starbld0011430; Menthyl acetate, 97%; MENTHYLACETATE97; (2-isopropyl-5-methyl-cyclohexyl) acetate; acetic acid menthyl ester; SCHEMBL57396; CHEMBL254585; 2-Isopropyl-5-methylcyclohexyl acetate, (1.alpha.,2.beta.,5.alpha.)-; DTXSID20859153; NSC7350; Acetic acid, p-menth-3-yl ester; CHEBI:191550; (1S)-(+)-MENTHYLACETATE; NSC-7350; DL-Menthyl acetate, >=97%, FG; NSC122112; AKOS015837885; cis-1,3,trans-1,4- menthol acetate; NSC 122112; NSC-122112; SB44841; SB46743; AS-83629; DB-063670; DB-071375; FT-0604526; FT-0604554; FT-0628207; FT-0631427; FT-0690234; FT-0694110; W-100373; Cyclohexanol, acetate, (1.alpha.,2.alpha.,5.beta.)-; Menthyl acetate, primary pharmaceutical reference standard; Cyclohexanol, acetate, [1S-(1.alpha.,2.alpha.,5.beta.)]-; Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1alpha,2alpha,5beta)-; Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1.alpha.,2.beta.,5.alpha.)-(.+/-.)-
	CAS	16409-45-3
	PubChem CID	27867
	ChEMBL ID	CHEMBL254585

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Menthane monoterpenoids	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:	198.3	ALogp:	3.6
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	14	QED Weighted:	0.631

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.441	MDCK Permeability:	0.00002240
Pgp-inhibitor:	0.003	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.07
30% Bioavailability (F30%):	0.625

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.81	Plasma Protein Binding (PPB):	87.27%
Volume Distribution (VD):	1.037	Fu:	10.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.117	CYP1A2-substrate:	0.121
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.919
CYP2C9-inhibitor:	0.139	CYP2C9-substrate:	0.718
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.15
CYP3A4-inhibitor:	0.13	CYP3A4-substrate:	0.395

ADMET: Excretion

Clearance (CL):

6.67

Half-life (T1/2):

0.318

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.25
Drug-inuced Liver Injury (DILI):	0.78	AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.022
Skin Sensitization:	0.697	Carcinogencity:	0.193
Eye Corrosion:	0.571	Eye Irritation:	0.893
Respiratory Toxicity:	0.078

*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
ENC001908		0.717			D04CSZ		0.535
ENC000950		0.535			D0R7WU		0.340
ENC000828		0.417			D07CNL		0.257
ENC003125		0.404			D0ZK8H		0.239
ENC001166		0.396			D0S0AS		0.238
ENC003050		0.367			D06PTA		0.238
ENC000791		0.356			D04MWJ		0.231
ENC004004		0.349			D05VQI		0.227
ENC001888		0.347			D02DKD		0.219
ENC002662		0.345			D0O5SZ		0.213

*Note: the compound similarity was calculated by RDKIT.