Natural Product: ENC001370

NPs Basic Information

Download MOL File
Name
1,2,5,5,6,7-Hexamethylbicyclo[4.1.0]hept-2-en-4-one
Molecular Formula C13H20O
IUPAC Name*
1,2,2,5,6,7-hexamethylbicyclo[4.1.0]hept-4-en-3-one
SMILES
CC1C2(C1(C(C(=O)C=C2C)(C)C)C)C
InChI
InChI=1S/C13H20O/c1-8-7-10(14)11(3,4)13(6)9(2)12(8,13)5/h7,9H,1-6H3
InChIKey
HHMBQNKUAMXTQL-UHFFFAOYSA-N
Synonyms
1,2,5,5,6,7-Hexamethylbicyclo[4.1.0]hept-2-en-4-one; 1,2,2,5,6,7-Hexamethylbicyclo[4.1.0]hept-4-en-3-one #
CAS NA
PubChem CID 600979
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: Cyclohexenones

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: 192.3 ALogp: 2.9
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.567

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.779 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0.954 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.045
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.086 Plasma Protein Binding (PPB): 80.53%
Volume Distribution (VD): 1.182 Fu: 30.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.09 CYP1A2-substrate: 0.901
CYP2C19-inhibitor: 0.217 CYP2C19-substrate: 0.947
CYP2C9-inhibitor: 0.157 CYP2C9-substrate: 0.381
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.233
CYP3A4-inhibitor: 0.047 CYP3A4-substrate: 0.599

ADMET: Excretion

Clearance (CL): 10.093 Half-life (T1/2): 0.183

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.465
Drug-inuced Liver Injury (DILI): 0.135 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.135 Maximum Recommended Daily Dose: 0.157
Skin Sensitization: 0.651 Carcinogencity: 0.492
Eye Corrosion: 0.389 Eye Irritation: 0.797
Respiratory Toxicity: 0.948
*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.