Natural Product: ENC005186

NPs Basic Information

Download MOL File
Name
3-(2-(1-hydroxy-1-methyl-ethyl)-6-methyl-2,3-dihydrobenzofuran-4-yloxy)-5-methylphenol
Molecular Formula C19H22O4
IUPAC Name*
3-[[2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methylphenol
SMILES
Cc1cc(O)cc(Oc2cc(C)cc3c2CC(C(C)(C)O)O3)c1
InChI
InChI=1S/C19H22O4/c1-11-5-13(20)9-14(6-11)22-16-7-12(2)8-17-15(16)10-18(23-17)19(3,4)21/h5-9,18,20-21H,10H2,1-4H3
InChIKey
NXECJMZOUKKGPN-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Diarylethers

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: 314.38 ALogp: 3.9
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 58.9 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.873

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.806 MDCK Permeability: 0.00001570
Pgp-inhibitor: 0.01 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.09
30% Bioavailability (F30%): 0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 98.52%
Volume Distribution (VD): 0.592 Fu: 1.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.393 CYP1A2-substrate: 0.464
CYP2C19-inhibitor: 0.492 CYP2C19-substrate: 0.619
CYP2C9-inhibitor: 0.216 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.902 CYP2D6-substrate: 0.879
CYP3A4-inhibitor: 0.185 CYP3A4-substrate: 0.451

ADMET: Excretion

Clearance (CL): 11.346 Half-life (T1/2): 0.816

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.06 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.937
Skin Sensitization: 0.653 Carcinogencity: 0.09
Eye Corrosion: 0.004 Eye Irritation: 0.424
Respiratory Toxicity: 0.23
*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.