Natural Product: ENC001193

NPs Basic Information

Download MOL File
Name
1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one
Molecular Formula C13H20O2
IUPAC Name*
1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
SMILES
CC1(CCCC2(C1C(=O)C3(C2O3)C)C)C
InChI
InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3
InChIKey
ZXSSUMLXDZDERL-UHFFFAOYSA-N
Synonyms
1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one; 1b,5,5,6a-Tetramethyloctahydro-6H-indeno[1,2-b]oxiren-6-one #
CAS NA
PubChem CID 534400
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxanes

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: 208.3 ALogp: 2.8
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 29.6 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.571

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.801 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0.216 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.069
30% Bioavailability (F30%): 0.799

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.689 Plasma Protein Binding (PPB): 75.54%
Volume Distribution (VD): 1.796 Fu: 44.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.913
CYP2C19-inhibitor: 0.12 CYP2C19-substrate: 0.919
CYP2C9-inhibitor: 0.234 CYP2C9-substrate: 0.116
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.585
CYP3A4-inhibitor: 0.082 CYP3A4-substrate: 0.368

ADMET: Excretion

Clearance (CL): 11.137 Half-life (T1/2): 0.213

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.149
Drug-inuced Liver Injury (DILI): 0.473 AMES Toxicity: 0.64
Rat Oral Acute Toxicity: 0.778 Maximum Recommended Daily Dose: 0.254
Skin Sensitization: 0.282 Carcinogencity: 0.134
Eye Corrosion: 0.812 Eye Irritation: 0.922
Respiratory Toxicity: 0.977
*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.