Natural Product: ENC000721

NPs Basic Information

Download MOL File
Name
2-Hydroxypurine
Molecular Formula C5H4N4O
IUPAC Name*
3,7-dihydropurin-2-one
SMILES
C1=NC(=O)NC2=C1NC=N2
InChI
InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
InChIKey
CRIZPXKICGBNKG-UHFFFAOYSA-N
Synonyms
2-Hydroxypurine; 2308-57-8; 2-Oxopurine; 1h-purin-2-ol; 3,7-dihydropurin-2-one; 2H-Purin-2-one, 1,3-dihydro-; 2-Purinol; 51953-15-2; 7H-Purin-2-ol; 95121-01-0; Purin-2-ol; Purin-2(1H)-one; 1,3-Dihydro-2H-purin-2-one; oxypurine; oxodihydropurine; 2OH-Purine; 9H-Purin-2-ol #; 3,9-dihydropurin-2-one; 9H-Purin-2-ol(9ci); SCHEMBL276945; 2,9-dihydro-1H-purin-2-one; DTXSID70177652; 2H-Purin-2-one, 1,3-dihydro; ZINC18042886; AKOS006343507
CAS 2308-57-8
PubChem CID 75323
ChEMBL ID CHEMBL434384
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Imidazopyrimidines
        • Subclass: Purines and purine deriva
          • Direct Parent: Purinones

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: 136.11 ALogp: -0.5
HBD: 2 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 70.1 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.538

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.709 MDCK Permeability: 0.00000656
Pgp-inhibitor: 0 Pgp-substrate: 0.807
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.575
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.128 Plasma Protein Binding (PPB): 22.47%
Volume Distribution (VD): 0.914 Fu: 71.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.043 CYP1A2-substrate: 0.922
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.292
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.063
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.17

ADMET: Excretion

Clearance (CL): 10.086 Half-life (T1/2): 0.927

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.541
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.413 Maximum Recommended Daily Dose: 0.215
Skin Sensitization: 0.676 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.471
Respiratory Toxicity: 0.272
*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.