Natural Product: ENC006050

NPs Basic Information

Download MOL File
Name
(4R)-4,8-dihydroxy-atetralone
Molecular Formula C11H12O2
IUPAC Name*
4-hydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILES
Cc1cccc2c1C(=O)CCC2O
InChI
InChI=1S/C11H12O2/c1-7-3-2-4-8-9(12)5-6-10(13)11(7)8/h2-4,9,12H,5-6H2,1H3/t9-/m1/s1
InChIKey
NNOQVWQUOGXKCB-SECBINFHSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 176.21 ALogp: 2.0
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.659

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.487 MDCK Permeability: 0.00001950
Pgp-inhibitor: 0.005 Pgp-substrate: 0.605
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.041
30% Bioavailability (F30%): 0.901

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.941 Plasma Protein Binding (PPB): 41.14%
Volume Distribution (VD): 1.094 Fu: 54.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.531 CYP1A2-substrate: 0.923
CYP2C19-inhibitor: 0.226 CYP2C19-substrate: 0.751
CYP2C9-inhibitor: 0.04 CYP2C9-substrate: 0.647
CYP2D6-inhibitor: 0.059 CYP2D6-substrate: 0.805
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.417

ADMET: Excretion

Clearance (CL): 6.673 Half-life (T1/2): 0.455

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.214 AMES Toxicity: 0.645
Rat Oral Acute Toxicity: 0.69 Maximum Recommended Daily Dose: 0.539
Skin Sensitization: 0.188 Carcinogencity: 0.77
Eye Corrosion: 0.009 Eye Irritation: 0.915
Respiratory Toxicity: 0.628
*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.