NPs Basic Information

Name
Piperitone oxide
Molecular Formula C10H16O2
IUPAC Name*
6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILES
CC(C)C1CCC2(C(C1=O)O2)C
InChI
InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3
InChIKey
IAFONZHDZMCORS-UHFFFAOYSA-N
Synonyms
Piperitone oxide; 1,2-Epoxy-p-menthane-3-one; 5286-38-4; Pipertone, oxide; Piperitone 1-oxide; Piperitoneoxide; p-Menthan-3-one, 1,2-epoxy-; 6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one; 7-Oxabicyclo[4.1.0]heptan-2-one, 6-methyl-3-(1-methylethyl)-; 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-; UNII-88UA85L5VI; Piperitonoxid; Piperiton epoxid; EINECS 226-125-2; NSC 316068; p-Menthan-3-one,2-epoxy-; SCHEMBL909590; 88UA85L5VI; DTXSID1052167; 6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one; NSC316068; NSC-316068; FT-0699759; 3-Isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one #; 6-Methyl-3-(1-methylethyl)-7-oxabicyclo(4.1.0)heptan-2-one
CAS 5286-38-4
PubChem CID 92998
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

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: 168.23 ALogp: 1.8
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 29.6 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.562

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.373 MDCK Permeability: 0.00002590
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.893 Plasma Protein Binding (PPB): 61.54%
Volume Distribution (VD): 1.702 Fu: 38.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.075 CYP1A2-substrate: 0.718
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.917
CYP2C9-inhibitor: 0.039 CYP2C9-substrate: 0.102
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.455
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.377

ADMET: Excretion

Clearance (CL): 14.569 Half-life (T1/2): 0.616

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.339
Drug-inuced Liver Injury (DILI): 0.693 AMES Toxicity: 0.223
Rat Oral Acute Toxicity: 0.559 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.436 Carcinogencity: 0.115
Eye Corrosion: 0.948 Eye Irritation: 0.821
Respiratory Toxicity: 0.746
*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.