Natural Product: ENC000546

NPs Basic Information

Download MOL File
Name
2-Butylfuran
Molecular Formula C8H12O
IUPAC Name*
2-butylfuran
SMILES
CCCCC1=CC=CO1
InChI
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
InChIKey
NWZIYQNUCXUJJJ-UHFFFAOYSA-N
Synonyms
2-BUTYLFURAN; 4466-24-4; Furan, 2-butyl-; 2-n-Butylfuran; 2-n-Butyl furan; 2-butyl furan; 81JV9ZYK0D; 2-butyl-furan; UNII-81JV9ZYK0D; EINECS 224-732-7; 2-(But-1-yl)fura; 2-(But-1-yl)furan; 2-Butylfuran, AldrichCPR; 2-BUTYLFURAN [FHFI]; SCHEMBL256700; DTXSID8073340; FEMA NO. 4081; CHEBI:89750; NWZIYQNUCXUJJJ-UHFFFAOYSA-; ZINC2037803; MFCD00047071; AKOS025396869; PS-4850; SB60946; 2-Butylfuran 100 microg/mL in Acetonitrile; B2412; CS-0152344; FT-0613148; 2-Butylfuran 1000 microg/mL in Acetonitrile; D88935; EN300-7396471; Q27161938
CAS 4466-24-4
PubChem CID 20534
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Heteroaromatic compounds
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Heteroaromatic compounds

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: 124.18 ALogp: 3.1
HBD: 0 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 13.1 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.601

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.232 MDCK Permeability: 0.00002560
Pgp-inhibitor: 0 Pgp-substrate: 0.278
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.555
30% Bioavailability (F30%): 0.298

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.627 Plasma Protein Binding (PPB): 94.27%
Volume Distribution (VD): 2.453 Fu: 6.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.981 CYP1A2-substrate: 0.89
CYP2C19-inhibitor: 0.775 CYP2C19-substrate: 0.388
CYP2C9-inhibitor: 0.535 CYP2C9-substrate: 0.666
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.424
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.285

ADMET: Excretion

Clearance (CL): 9.978 Half-life (T1/2): 0.701

ADMET: Toxicity

hERG Blockers: 0.075 Human Hepatotoxicity (H-HT): 0.081
Drug-inuced Liver Injury (DILI): 0.164 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.715 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.296 Carcinogencity: 0.59
Eye Corrosion: 0.968 Eye Irritation: 0.993
Respiratory Toxicity: 0.907
*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.