NPs Basic Information

Name
Syringic acid
Molecular Formula C9H10O5
IUPAC Name*
4-hydroxy-3,5-dimethoxybenzoic acid
SMILES
COC1=CC(=CC(=C1O)OC)C(=O)O
InChI
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
InChIKey
JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Synonyms
SYRINGIC ACID; 530-57-4; 4-Hydroxy-3,5-dimethoxybenzoic acid; 3,5-Dimethoxy-4-hydroxybenzoic acid; Cedar acid; Gallic acid 3,5-dimethyl ether; Benzoic acid, 4-hydroxy-3,5-dimethoxy-; NSC 2129; 3,5-Dimethoxy-4-hydroxybenzyl acid; MFCD00002552; CHEMBL1414; CHEBI:68329; 4-Hydroxy-3,5-dimethoxy-benzoic acid; 4-Hydroxy-3,5-dimethoxybenzoicacid; NSC-2129; E390O181H5; EINECS 208-486-8; BRN 2115262; Syringlicacid; AI3-24376; UNII-E390O181H5; SYRA; SpecPlus_000485; Spectrum3_001866; Spectrum5_000963; Syringic acid, >=95%; bmse000607; bmse010206; SCHEMBL42751; BSPBio_003312; SYRINGIC ACID [INCI]; 4-10-00-01995 (Beilstein Handbook Reference); DivK1c_006581; 3,5-Dimethyl-4-hydroxybenzoate; DTXSID0060191; 3,5-dimethyl ether Gallic Acid; KBio1_001525; KBio3_002814; 3,5-Dimethoxy-4-hydroxybenzoate; NSC2129; HMS3885G17; Syringic acid, analytical standard; ZINC156386; HY-N0339; BBL012974; BDBM50187132; s3629; STL163855; 3,5-dimethoxy-4-hydroxy benzoic acid; AKOS000269664; 2,6-DIMETHOXY-4-CARBOXYPHENOL; AC-7975; CCG-214218; PS-8244; NCGC00178148-01; SY005479; 3,5-DIMETHOXY-4-HYDROXYBENZOICACID; DB-022071; CS-0008899; FT-0632317; G0014; A14823; EN300-117146; 530S574; Q408428; Q-100604; BRD-K51980294-001-01-9; F3157-0001; Z1255360342; 3,5-Dimethoxy-4-hydroxybenzoic acid, 4-Hydroxy-3,5-dimethoxy-benzoic acid
CAS 530-57-4
PubChem CID 10742
ChEMBL ID CHEMBL1414
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Gallic acid and derivativ

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: 198.17 ALogp: 1.0
HBD: 2 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.77

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.142 MDCK Permeability: 0.00001090
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.067

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.457 Plasma Protein Binding (PPB): 50.89%
Volume Distribution (VD): 0.459 Fu: 38.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.911
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.028 CYP2C9-substrate: 0.131
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.141
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.071

ADMET: Excretion

Clearance (CL): 7.208 Half-life (T1/2): 0.946

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.154
Drug-inuced Liver Injury (DILI): 0.795 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.129 Carcinogencity: 0.034
Eye Corrosion: 0.292 Eye Irritation: 0.977
Respiratory Toxicity: 0.044
*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.