Natural Product: ENC000764

NPs Basic Information

Download MOL File
Name
2,6-Dimethoxyterephthalic acid
Molecular Formula C10H10O6
IUPAC Name*
2,6-dimethoxyterephthalic acid
SMILES
COC1=CC(=CC(=C1C(=O)O)OC)C(=O)O
InChI
InChI=1S/C10H10O6/c1-15-6-3-5(9(11)12)4-7(16-2)8(6)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKey
XZZNMOQLQQVIFN-UHFFFAOYSA-N
Synonyms
2,6-Dimethoxyterephthalic acid; 16849-69-7; 2,6-dimethoxy terephthalic acid; EINECS 240-872-1; SCHEMBL9515990; DTXSID80168571; 2,6-Dimethoxy-1,4-benzenedicarboxylic acid
CAS 16849-69-7
PubChem CID 85613
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: P-phthalic acid and deriv

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: 226.18 ALogp: 0.9
HBD: 2 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.808

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.83 MDCK Permeability: 0.00001080
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.256 20% Bioavailability (F20%): 0.564
30% Bioavailability (F30%): 0.74

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.283 Plasma Protein Binding (PPB): 31.00%
Volume Distribution (VD): 0.279 Fu: 58.25%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.734
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.042
CYP2C9-inhibitor: 0.053 CYP2C9-substrate: 0.06
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.071
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.025

ADMET: Excretion

Clearance (CL): 3.318 Half-life (T1/2): 0.918

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.234
Drug-inuced Liver Injury (DILI): 0.93 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.07 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.085 Carcinogencity: 0.01
Eye Corrosion: 0.003 Eye Irritation: 0.945
Respiratory Toxicity: 0.058
*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.