Natural Product: ENC003285

NPs Basic Information

Download MOL File
Name
4-Hydroxy-2-methoxy-6-methylbenzeneacetic acid
Molecular Formula C10H12O4
IUPAC Name*
2-(4-hydroxy-2-methoxy-6-methylphenyl)acetic acid
SMILES
CC1=CC(=CC(=C1CC(=O)O)OC)O
InChI
InChI=1S/C10H12O4/c1-6-3-7(11)4-9(14-2)8(6)5-10(12)13/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKey
CJSZORFOHOAXJE-UHFFFAOYSA-N
Synonyms
DTXSID401248093; 4-Hydroxy-2-methoxy-6-methylbenzeneacetic acid; 67088-28-2
CAS 67088-28-2
PubChem CID 117285983
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 196.2 ALogp: 1.4
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.773

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.066 MDCK Permeability: 0.00003860
Pgp-inhibitor: 0.001 Pgp-substrate: 0.732
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.048
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.107 Plasma Protein Binding (PPB): 61.96%
Volume Distribution (VD): 0.35 Fu: 24.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.068 CYP1A2-substrate: 0.585
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.143
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.943
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.378
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.116

ADMET: Excretion

Clearance (CL): 13.389 Half-life (T1/2): 0.922

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.292
Drug-inuced Liver Injury (DILI): 0.805 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.201 Maximum Recommended Daily Dose: 0.047
Skin Sensitization: 0.377 Carcinogencity: 0.043
Eye Corrosion: 0.814 Eye Irritation: 0.867
Respiratory Toxicity: 0.36
*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.