NPs Basic Information

Name
violaceol II
Molecular Formula C14H14O5
IUPAC Name*
2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol
SMILES
CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)O)C)O
InChI
InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3
InChIKey
SXPZFHCIUAADLD-UHFFFAOYSA-N
Synonyms
violaceol II; violaceol-II; violacerol-II; MLS000876816; 81827-49-8; CHEBI:64417; 2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol; SMR000440591; 3-(2,6-dihydroxy-4-methylphenoxy)-5-methylbenzene-1,2-diol; ViolaceolII; MEGxm0_000128; CHEMBL1462570; ACon0_000596; ACon1_000467; BDBM52756; cid_16196968; DTXSID101019110; HMS2269M20; ZINC13660158; NCGC00169051-01; Q27133272; 2-(2,3-dihydroxy-5-methyl-phenoxy)-5-methyl-resorcinol; 5-methyl-2-[5-methyl-2,3-bis(oxidanyl)phenoxy]benzene-1,3-diol
CAS 81827-49-8
PubChem CID 16196968
ChEMBL ID CHEMBL1462570
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 262.26 ALogp: 2.8
HBD: 4 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 90.2 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.042 MDCK Permeability: 0.00001310
Pgp-inhibitor: 0.006 Pgp-substrate: 0.045
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.73

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.014 Plasma Protein Binding (PPB): 97.38%
Volume Distribution (VD): 0.514 Fu: 2.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.924 CYP1A2-substrate: 0.876
CYP2C19-inhibitor: 0.157 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.468 CYP2C9-substrate: 0.469
CYP2D6-inhibitor: 0.492 CYP2D6-substrate: 0.433
CYP3A4-inhibitor: 0.125 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 14.074 Half-life (T1/2): 0.919

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.067
Drug-inuced Liver Injury (DILI): 0.21 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.755 Maximum Recommended Daily Dose: 0.917
Skin Sensitization: 0.967 Carcinogencity: 0.21
Eye Corrosion: 0.67 Eye Irritation: 0.959
Respiratory Toxicity: 0.658
*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.