Natural Product: ENC002370

NPs Basic Information

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Name
2-(2-Acetyl-3,5-dihydroxyphenyl)acetic acid
Molecular Formula C10H10O5
IUPAC Name*
2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid
SMILES
CC(=O)C1=C(C=C(C=C1O)O)CC(=O)O
InChI
InChI=1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)
InChIKey
JAHPPWGWEUVLMS-UHFFFAOYSA-N
Synonyms
Curvulinic acid; 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid; 19053-94-2; MLS000876985; 2-Acetyl-3,5-dihydroxyphenylacetic acid; SMR000440630; MEGxm0_000053; CHEMBL1609014; ACon1_002337; BDBM52758; CHEBI:183480; cid_16196973; HMS2271A04; HY-N10260; ZINC13306196; Curvulinic acid, >=95% (LC/MS-UV); NCGC00169941-01; 2-acetyl-3,5-dihydroxyphenyl acetic acid; CS-0182590; 2-(2-acetyl-3,5-dihydroxy-phenyl)acetic acid; 2-[2-ethanoyl-3,5-bis(oxidanyl)phenyl]ethanoic acid; BRD-K29161102-001-01-7
CAS NA
PubChem CID 16196973
ChEMBL ID CHEMBL1609014
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 210.18 ALogp: 0.9
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.654

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.389 MDCK Permeability: 0.00001010
Pgp-inhibitor: 0.001 Pgp-substrate: 0.051
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.183
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.069 Plasma Protein Binding (PPB): 74.41%
Volume Distribution (VD): 0.395 Fu: 25.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.08
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.839
CYP2D6-inhibitor: 0.049 CYP2D6-substrate: 0.177
CYP3A4-inhibitor: 0.057 CYP3A4-substrate: 0.077

ADMET: Excretion

Clearance (CL): 11.5 Half-life (T1/2): 0.943

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.124
Drug-inuced Liver Injury (DILI): 0.928 AMES Toxicity: 0.202
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.778 Carcinogencity: 0.034
Eye Corrosion: 0.736 Eye Irritation: 0.935
Respiratory Toxicity: 0.438
*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.