Natural Product: ENC000681

NPs Basic Information

Download MOL File
Name
2-Coumaranone
Molecular Formula C8H6O2
IUPAC Name*
3H-1-benzofuran-2-one
SMILES
C1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKey
ACZGCWSMSTYWDQ-UHFFFAOYSA-N
Synonyms
2-Coumaranone; 553-86-6; Benzofuran-2(3H)-one; 2(3H)-Benzofuranone; 3H-benzofuran-2-one; Benzofuran-2-one; Benzofuranone; (3H)-Benzofuran-2-one; Isophthalide; 1-Benzofuran-2(3H)-one; 3H-1-benzofuran-2-one; 2-Coumarotioiie; MFCD00005856; CHEMBL284584; 4K47Z4Q1E7; NSC-227414; Isocoumaranone; 2,3-dihydrobenzofuran-2-one; UNII-4K47Z4Q1E7; 2-Benzofuranone; 2,3-dihydro-1-benzofuran-2-one; EINECS 209-052-0; NSC227414; CUMARANONE; 2-COUMARONE; 2-Coumaranone, 97%; AI3-36067; EC 209-052-0; SCHEMBL44758; 2 (3H) - benzo-furanone; 2,3-dihydro-2-benzofuranone; 1-Benzofuran-2(3H)-one #; 2,3-dihydrobenzo[b]furan-2-one; DTXSID70203829; BENZO(B)FURAN-2(3H)-ONE; ACT10791; CS-M0764; ZINC1757785; BDBM50029069; OXAZOLE-2-CARBOTHIOICACIDAMIDE; AKOS009031219; NSC 227414; 2-coumaranone; (3h)-benzofuran-2-one; AS-18012; SY038967; DB-022573; C1445; FT-0612088; EN300-21214; A26517; L10016; J-509185; Q27259814; BENZENEACETIC ACID, 2-HYDROXY-, .GAMMA.-LACTONE; ACETIC ACID, (O-HYDROXYPHENYL)-, .GAMMA.-LACTONE
CAS 553-86-6
PubChem CID 68382
ChEMBL ID CHEMBL284584
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzofurans

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: 134.13 ALogp: 1.3
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.398

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.594 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0.001 Pgp-substrate: 0.255
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.888
30% Bioavailability (F30%): 0.906

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.239 Plasma Protein Binding (PPB): 92.28%
Volume Distribution (VD): 0.849 Fu: 10.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.914 CYP1A2-substrate: 0.716
CYP2C19-inhibitor: 0.156 CYP2C19-substrate: 0.091
CYP2C9-inhibitor: 0.044 CYP2C9-substrate: 0.776
CYP2D6-inhibitor: 0.161 CYP2D6-substrate: 0.774
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 11.401 Half-life (T1/2): 0.83

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.15
Drug-inuced Liver Injury (DILI): 0.582 AMES Toxicity: 0.266
Rat Oral Acute Toxicity: 0.422 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.391 Carcinogencity: 0.835
Eye Corrosion: 0.742 Eye Irritation: 0.991
Respiratory Toxicity: 0.638
*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.