Natural Product: ENC000578

NPs Basic Information

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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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.