Natural Product: ENC001341

NPs Basic Information

Download MOL File
Name
2,2-Dimethyl-1-oxaspiro[2.5]octan-4-one
Molecular Formula C9H14O2
IUPAC Name*
2,2-dimethyl-1-oxaspiro[2.5]octan-4-one
SMILES
CC1(C2(O1)CCCCC2=O)C
InChI
InChI=1S/C9H14O2/c1-8(2)9(11-8)6-4-3-5-7(9)10/h3-6H2,1-2H3
InChIKey
KHMIGEOLXGGVMM-UHFFFAOYSA-N
Synonyms
2,2-Dimethyl-1-oxaspiro[2.5]octan-4-one; 50786-09-9; 2-Isopropylidenecyclohexanone oxide; 1-Oxaspiro[2.5]octan-4-one, 2,2-dimethyl-; 2,2-Dimethyl-1-oxaspiro[2.5]octan-4-one #
CAS NA
PubChem CID 586890
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

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: 154.21 ALogp: 0.9
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 29.6 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.501

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.55 MDCK Permeability: 0.00002570
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.036
30% Bioavailability (F30%): 0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.987 Plasma Protein Binding (PPB): 63.57%
Volume Distribution (VD): 1.443 Fu: 45.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.861
CYP2C19-inhibitor: 0.103 CYP2C19-substrate: 0.919
CYP2C9-inhibitor: 0.044 CYP2C9-substrate: 0.213
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.439
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.557

ADMET: Excretion

Clearance (CL): 8.776 Half-life (T1/2): 0.869

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.25
Drug-inuced Liver Injury (DILI): 0.825 AMES Toxicity: 0.894
Rat Oral Acute Toxicity: 0.482 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.088 Carcinogencity: 0.946
Eye Corrosion: 0.013 Eye Irritation: 0.251
Respiratory Toxicity: 0.606
*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.