Natural Product: ENC000696

NPs Basic Information

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Name
2,5-Dihydroxybenzaldehyde
Molecular Formula C7H6O3
IUPAC Name*
2,5-dihydroxybenzaldehyde
SMILES
C1=CC(=C(C=C1O)C=O)O
InChI
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
InChIKey
CLFRCXCBWIQVRN-UHFFFAOYSA-N
Synonyms
2,5-Dihydroxybenzaldehyde; 1194-98-5; Gentisaldehyde; Benzaldehyde, 2,5-dihydroxy-; Gentisate aldehyde; MFCD00003333; CHEBI:28508; 2,5-dihydroxy-benzaldehyde; 0Q83HDS90W; CHEMBL243186; NSC-72387; UNII-0Q83HDS90W; Gentisinaldehyde; EINECS 214-789-6; NSC 72387; 5-hydroxysalicylaldehyde; FORMYLHYDROQUINONE; 2,5 dihydroxybenzaldehyde; Benzaldehyde,5-dihydroxy-; bmse000962; 2,5-dihydroxy benzaldehyde; 2,5-DHBAOP; NCIOpen2_000629; SCHEMBL36835; AMY432; DTXSID1061601; 2,5-Dihydroxybenzaldehyde, 98%; ZINC895809; BCP26028; HY-N1673; NSC72387; DIHYDROXYBENZALDEHYDE, 2,5-; BDBM50478478; AKOS000112412; PS-4073; AC-12258; SY011437; DB-020084; CS-0017335; D0565; FT-0610381; EN300-49273; C05585; H11349; 194D985; A892551; J-200040; Q27103744; Z586251264; 2,5-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 98%; Benzaldehyde, 2,5-dihydroxy-;Gentisaldehyde;Gentisate aldehyde; 4991335E-F710-4A4F-927E-62D82076133E
CAS 1194-98-5
PubChem CID 70949
ChEMBL ID CHEMBL243186
*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: Hydroxybenzaldehydes

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: 138.12 ALogp: 1.2
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.454

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.599 MDCK Permeability: 0.00000854
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.944
30% Bioavailability (F30%): 0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.087 Plasma Protein Binding (PPB): 65.18%
Volume Distribution (VD): 0.84 Fu: 35.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.515 CYP1A2-substrate: 0.115
CYP2C19-inhibitor: 0.068 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.051 CYP2C9-substrate: 0.891
CYP2D6-inhibitor: 0.055 CYP2D6-substrate: 0.608
CYP3A4-inhibitor: 0.153 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 13.148 Half-life (T1/2): 0.91

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.261
Rat Oral Acute Toxicity: 0.062 Maximum Recommended Daily Dose: 0.276
Skin Sensitization: 0.81 Carcinogencity: 0.249
Eye Corrosion: 0.976 Eye Irritation: 0.985
Respiratory Toxicity: 0.95
*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.