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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000533 0.833 D03OIW 0.254
ENC000534 0.694 D0L7UQ 0.229
ENC000189 0.484 D02HXS 0.224
ENC000617 0.463 D0PQ3G 0.221
ENC000480 0.333 D0P2GK 0.220
ENC000096 0.319 D06OIV 0.210
ENC000190 0.314 D01QLH 0.200
ENC001133 0.308 D0A0FL 0.197
ENC000217 0.300 D09QUQ 0.197
ENC000162 0.297 D08HQK 0.197
*Note: the compound similarity was calculated by RDKIT.