NPs Basic Information

Name
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1-methoxy-
Molecular Formula C11H16O2
IUPAC Name*
1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILES
COC1=C2CCCCC2CCC1=O
InChI
InChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3
InChIKey
BNANBAKHPCHNTA-UHFFFAOYSA-N
Synonyms
SCHEMBL16625524; 1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone #; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1-methoxy-
CAS NA
PubChem CID 534313
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: 180.24 ALogp: 2.1
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.589 MDCK Permeability: 0.00003250
Pgp-inhibitor: 0.912 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.685
30% Bioavailability (F30%): 0.126

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.699 Plasma Protein Binding (PPB): 90.94%
Volume Distribution (VD): 0.614 Fu: 3.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.901 CYP1A2-substrate: 0.933
CYP2C19-inhibitor: 0.776 CYP2C19-substrate: 0.767
CYP2C9-inhibitor: 0.296 CYP2C9-substrate: 0.336
CYP2D6-inhibitor: 0.492 CYP2D6-substrate: 0.258
CYP3A4-inhibitor: 0.15 CYP3A4-substrate: 0.378

ADMET: Excretion

Clearance (CL): 4.455 Half-life (T1/2): 0.54

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.206
Drug-inuced Liver Injury (DILI): 0.29 AMES Toxicity: 0.039
Rat Oral Acute Toxicity: 0.044 Maximum Recommended Daily Dose: 0.351
Skin Sensitization: 0.462 Carcinogencity: 0.749
Eye Corrosion: 0.109 Eye Irritation: 0.893
Respiratory Toxicity: 0.641
*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.