NPs Basic Information

Name
1,4-Cineole
Molecular Formula C10H18O
IUPAC Name*
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILES
CC(C)C12CCC(O1)(CC2)C
InChI
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
InChIKey
RFFOTVCVTJUTAD-UHFFFAOYSA-N
Synonyms
1,4-Cineole; 470-67-7; Isocineole; 1,4-Cineol; 1,4-EPOXY-P-MENTHANE; p-Menthane, 1,4-epoxy-; FEMA No. 3658; Isocineple; p-Menthane, 1,4-epoxy; 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane; 1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptane; 1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane; 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane; 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-; 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane; B55JTU839B; 7-Oxabicyclo(2.2.1)heptane, 1-methyl-4-(1-methylethyl)-; CHEBI:80788; 1-METHYL-4-(1-METHYLETHYL)-7-OXABICYCLO[2.2.1]HEPTANE; 7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-; 4-isopropyl-1-methyl-7-oxabicyclo[2.2.1]heptane; 1,4-Cineole (natural); HSDB 5425; EINECS 207-428-9; BRN 0104974; UNII-B55JTU839B; IsocineoleIsocineole; 5-17-01-00273 (Beilstein Handbook Reference); 1beta,4beta-Epoxy-p-menthane; SCHEMBL231925; 1,4-CINEOLE [FHFI]; 1,4-Cineole, >=85%; CHEMBL2288022; DTXSID3047396; SCHEMBL13180469; SCHEMBL15450554; SCHEMBL18993155; 1,4-Cineole, analytical standard; 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI); 1,4-Cineole, >=95%, FG; HY-N7117; ZINC2040513; (+/-)-1,4-CINEOLE; MFCD00209502; s5419; 1,4-EPOXY-P-MENTHANE [HSDB]; CCG-266250; AS-81210; 1-isopropyl-4-methylbicyclo[2.2.1]heptane; C3652; CS-0066997; C16909; 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane #; 4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptane; Q12470088; 1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CI; (1S,4S)-1-ISOPROPYL-4-METHYL-7-OXABICYCLO[2.2.1]HEPTANE; (1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
CAS 470-67-7
PubChem CID 10106
ChEMBL ID CHEMBL2288022
*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: Bicyclic 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: 154.25 ALogp: 2.5
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.561

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.355 MDCK Permeability: 0.00001600
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.886 Plasma Protein Binding (PPB): 90.09%
Volume Distribution (VD): 2.34 Fu: 7.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.094 CYP1A2-substrate: 0.696
CYP2C19-inhibitor: 0.419 CYP2C19-substrate: 0.933
CYP2C9-inhibitor: 0.208 CYP2C9-substrate: 0.867
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.571
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.217

ADMET: Excretion

Clearance (CL): 9.344 Half-life (T1/2): 0.371

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.384
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.058 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.154 Carcinogencity: 0.187
Eye Corrosion: 0.241 Eye Irritation: 0.954
Respiratory Toxicity: 0.752
*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.