Natural Product: ENC005336

NPs Basic Information

Download MOL File
Name
5,7-dimethoxy-4,6-dimethylphthalide
Molecular Formula C12H14O4
IUPAC Name*
5,7-dimethoxy-4,6-dimethyl-3H-2-benzofuran-1-one
SMILES
COc1c(C)c2c(c(OC)c1C)C(=O)OC2
InChI
InChI=1S/C12H14O4/c1-6-8-5-16-12(13)9(8)11(15-4)7(2)10(6)14-3/h5H2,1-4H3
InChIKey
FIDXTHPGTKALLD-UHFFFAOYSA-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: Organoheterocyclic compou
      • Class: Isocoumarans
        • Subclass: Isobenzofuranones
          • Direct Parent: Phthalides

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: 222.24 ALogp: 2.0
HBD: 0 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 44.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.721

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.649 MDCK Permeability: 0.00002400
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.696 Plasma Protein Binding (PPB): 91.66%
Volume Distribution (VD): 1.087 Fu: 8.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.869 CYP1A2-substrate: 0.964
CYP2C19-inhibitor: 0.427 CYP2C19-substrate: 0.89
CYP2C9-inhibitor: 0.07 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.76
CYP3A4-inhibitor: 0.131 CYP3A4-substrate: 0.413

ADMET: Excretion

Clearance (CL): 9.683 Half-life (T1/2): 0.479

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.244
Drug-inuced Liver Injury (DILI): 0.152 AMES Toxicity: 0.6
Rat Oral Acute Toxicity: 0.81 Maximum Recommended Daily Dose: 0.06
Skin Sensitization: 0.351 Carcinogencity: 0.489
Eye Corrosion: 0.032 Eye Irritation: 0.931
Respiratory Toxicity: 0.112
*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.