Natural Product: ENC006137

NPs Basic Information

Download MOL File
Name
5-(hydroxymethyl)-3,4-dihydro-1H-2-benzopyran-1-one
Molecular Formula C10H10O3
IUPAC Name*
5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
SMILES
O=C1OCCc2c(CO)cccc21
InChI
InChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2
InChIKey
DNNSYXUCMMUSNY-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 178.19 ALogp: 0.9
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.659

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.376 MDCK Permeability: 0.00002520
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.041
30% Bioavailability (F30%): 0.772

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.626 Plasma Protein Binding (PPB): 56.36%
Volume Distribution (VD): 1.487 Fu: 33.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.854 CYP1A2-substrate: 0.222
CYP2C19-inhibitor: 0.351 CYP2C19-substrate: 0.099
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.651
CYP2D6-inhibitor: 0.124 CYP2D6-substrate: 0.807
CYP3A4-inhibitor: 0.03 CYP3A4-substrate: 0.234

ADMET: Excretion

Clearance (CL): 9.581 Half-life (T1/2): 0.909

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.173 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.379 Carcinogencity: 0.058
Eye Corrosion: 0.007 Eye Irritation: 0.973
Respiratory Toxicity: 0.056
*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.