Natural Product: ENC002405

NPs Basic Information

Download MOL File
Name
3,7-Dihydroxy-1,9-dimethyldibenzofuran
Molecular Formula C14H12O3
IUPAC Name*
1,9-dimethyldibenzofuran-3,7-diol
SMILES
CC1=CC(=CC2=C1C3=C(O2)C=C(C=C3C)O)O
InChI
InChI=1S/C14H12O3/c1-7-3-9(15)5-11-13(7)14-8(2)4-10(16)6-12(14)17-11/h3-6,15-16H,1-2H3
InChIKey
SCSANHGJZDQFTD-UHFFFAOYSA-N
Synonyms
3,7-dihydroxy-1,9-dimethyldibenzofuran; SCSANHGJZDQFTD-UHFFFAOYSA-; DTXSID301300660; 1,9-dimethyldibenzofuran-3,7-diol; 1,9-Dimethyl-3,7-dibenzofurandiol; 35065-26-0
CAS 35065-26-0
PubChem CID 21580524
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Dibenzofurans
          • Direct Parent: Dibenzofurans

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: 228.24 ALogp: 3.7
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 53.6 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.602

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.971 MDCK Permeability: 0.00000956
Pgp-inhibitor: 0.002 Pgp-substrate: 0.989
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.954
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.033 Plasma Protein Binding (PPB): 96.38%
Volume Distribution (VD): 0.654 Fu: 4.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.988 CYP1A2-substrate: 0.885
CYP2C19-inhibitor: 0.711 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.637 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.908 CYP2D6-substrate: 0.919
CYP3A4-inhibitor: 0.546 CYP3A4-substrate: 0.164

ADMET: Excretion

Clearance (CL): 12.279 Half-life (T1/2): 0.829

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.072
Drug-inuced Liver Injury (DILI): 0.725 AMES Toxicity: 0.475
Rat Oral Acute Toxicity: 0.127 Maximum Recommended Daily Dose: 0.936
Skin Sensitization: 0.892 Carcinogencity: 0.097
Eye Corrosion: 0.339 Eye Irritation: 0.985
Respiratory Toxicity: 0.686
*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.