NPs Basic Information

Name
3-hydroxy-6'-O-desmethylterphenyllin
Molecular Formula C19H16O6
IUPAC Name*
2-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4-methoxybenzene-1,3-diol
SMILES
COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H16O6/c1-25-19-13(10-2-5-12(20)6-3-10)9-16(23)17(18(19)24)11-4-7-14(21)15(22)8-11/h2-9,20-24H,1H3
InChIKey
ATMBBZRMOGOHOQ-UHFFFAOYSA-N
Synonyms
CHEMBL1801783; CHEBI:67400; 3-hydroxy-6'-O-desmethylterphenyllin; 3''-Hydroxy-5'-O-desmethylterphenyllin; DTXSID201210321; BDBM50347540; Q27135862; 3'-Methoxy-1,1':4',1''-terphenyl-2',3,4,4'',6'-pentol; 3'-Methoxy[1,1':4',1''-terphenyl]-2',3,4,4'',6'-pentol; 1299485-91-8
CAS 1299485-91-8
PubChem CID 53262758
ChEMBL ID CHEMBL1801783
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Terphenyls
          • Direct Parent: P-terphenyls

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: 340.3 ALogp: 3.4
HBD: 5 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 110.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.228 MDCK Permeability: 0.00000852
Pgp-inhibitor: 0.015 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.958
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.007 Plasma Protein Binding (PPB): 99.40%
Volume Distribution (VD): 0.537 Fu: 1.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.924 CYP1A2-substrate: 0.375
CYP2C19-inhibitor: 0.315 CYP2C19-substrate: 0.048
CYP2C9-inhibitor: 0.64 CYP2C9-substrate: 0.817
CYP2D6-inhibitor: 0.443 CYP2D6-substrate: 0.797
CYP3A4-inhibitor: 0.295 CYP3A4-substrate: 0.182

ADMET: Excretion

Clearance (CL): 11.635 Half-life (T1/2): 0.844

ADMET: Toxicity

hERG Blockers: 0.223 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.933 AMES Toxicity: 0.665
Rat Oral Acute Toxicity: 0.205 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.93 Carcinogencity: 0.1
Eye Corrosion: 0.003 Eye Irritation: 0.923
Respiratory Toxicity: 0.084
*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.