Natural Product: ENC005713

NPs Basic Information

Download MOL File
Name
(1R, 4R)-5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-dio
Molecular Formula C11H14O3
IUPAC Name*
5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-diol
SMILES
COc1cccc2c1C(O)CCC2O
InChI
InChI=1S/C11H14O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,8-9,12-13H,5-6H2,1H3/t8-,9-/m0/s1
InChIKey
AHHAFDIASKKVSM-IUCAKERBSA-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: 194.23 ALogp: 1.6
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.7 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.719

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.743 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0.001 Pgp-substrate: 0.713
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.053
30% Bioavailability (F30%): 0.858

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.199 Plasma Protein Binding (PPB): 16.17%
Volume Distribution (VD): 2.901 Fu: 68.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.058 CYP1A2-substrate: 0.928
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.89
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.861
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.863
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.567

ADMET: Excretion

Clearance (CL): 6.458 Half-life (T1/2): 0.716

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.104
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.14
Rat Oral Acute Toxicity: 0.085 Maximum Recommended Daily Dose: 0.851
Skin Sensitization: 0.258 Carcinogencity: 0.069
Eye Corrosion: 0.004 Eye Irritation: 0.274
Respiratory Toxicity: 0.196
*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.