Natural Product: ENC002602

NPs Basic Information

Download MOL File
Name
4-Hydroxyphenethyl 2-(4-hydroxyphenyl)acetate
Molecular Formula C16H16O4
IUPAC Name*
2-(4-hydroxyphenyl)ethyl 2-(4-hydroxyphenyl)acetate
SMILES
C1=CC(=CC=C1CCOC(=O)CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C16H16O4/c17-14-5-1-12(2-6-14)9-10-20-16(19)11-13-3-7-15(18)8-4-13/h1-8,17-18H,9-11H2
InChIKey
NOVMMJPPPKMRRL-UHFFFAOYSA-N
Synonyms
4-hydroxyphenethyl 2-(4-hydroxyphenyl)acetate; SCHEMBL15153035; 2-(4-Hydroxyphenyl)acetic acid 4-hydroxyphenethyl ester
CAS NA
PubChem CID 44139683
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Tyrosols and derivatives
          • Direct Parent: Tyrosols and derivatives

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: 272.29 ALogp: 3.0
HBD: 2 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.82

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.682 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0.014 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.052 20% Bioavailability (F20%): 0.979
30% Bioavailability (F30%): 0.958

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 93.08%
Volume Distribution (VD): 0.547 Fu: 8.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.088
CYP2C19-inhibitor: 0.968 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.899 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.897 CYP2D6-substrate: 0.797
CYP3A4-inhibitor: 0.831 CYP3A4-substrate: 0.426

ADMET: Excretion

Clearance (CL): 18.943 Half-life (T1/2): 0.936

ADMET: Toxicity

hERG Blockers: 0.15 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.197 AMES Toxicity: 0.374
Rat Oral Acute Toxicity: 0.411 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.871 Carcinogencity: 0.436
Eye Corrosion: 0.019 Eye Irritation: 0.925
Respiratory Toxicity: 0.029
*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.