Natural Product: ENC000533

NPs Basic Information

Download MOL File
Name
2-Pentylfuran
Molecular Formula C9H14O
IUPAC Name*
2-pentylfuran
SMILES
CCCCCC1=CC=CO1
InChI
InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
InChIKey
YVBAUDVGOFCUSG-UHFFFAOYSA-N
Synonyms
2-PENTYLFURAN; 3777-69-3; 2-Amylfuran; 2-n-Pentylfuran; Furan, 2-pentyl-; Furan, pentyl-; PENTYLFURAN; FEMA No. 3317; 2-pentyl furan; 6I0QAJ1JZQ; CHEBI:89197; 2-Pentylfuran (natural); 2-(N-Pentyl)furan; EINECS 223-234-7; UNII-6I0QAJ1JZQ; BRN 0107854; 2-pentylfurane; CCRIS 8807; 2-pentyl-furan; Furane, 2-pentyl; MFCD00036497; 2-(Pent-1-yl)fura; DSSTox_CID_27679; DSSTox_RID_82496; DSSTox_GSID_47679; 5-17-01-00390 (Beilstein Handbook Reference); 2-PENTYLFURAN [FHFI]; Amyl furan (2-Pentyl furan); SCHEMBL221257; CHEMBL3182720; DTXSID9047679; 2-Pentylfuran, >=98%, FG; FEMA 3317; 2-Pentylfuran, analytical standard; HY-N7398; ZINC1997926; Tox21_303542; s9334; AKOS015913798; SB61015; NCGC00257337-01; 64079-01-2; BS-22948; CAS-3777-69-3; DB-003325; CS-0119428; FT-0613265; P1209; 2-Pentylfuran 100 microg/mL in Acetonitrile; 2-Pentylfuran, natural (US), >=97%, FG; H11330; EN300-7399562; 777P693; A823863; W-106514; Q27161382
CAS 3777-69-3
PubChem CID 19602
ChEMBL ID CHEMBL3182720
*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: 138.21 ALogp: 3.7
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 13.1 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.577

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.272 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0.001 Pgp-substrate: 0.138
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.642
30% Bioavailability (F30%): 0.853

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.611 Plasma Protein Binding (PPB): 95.48%
Volume Distribution (VD): 2.485 Fu: 4.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.983 CYP1A2-substrate: 0.853
CYP2C19-inhibitor: 0.817 CYP2C19-substrate: 0.245
CYP2C9-inhibitor: 0.662 CYP2C9-substrate: 0.7
CYP2D6-inhibitor: 0.038 CYP2D6-substrate: 0.34
CYP3A4-inhibitor: 0.046 CYP3A4-substrate: 0.259

ADMET: Excretion

Clearance (CL): 9.353 Half-life (T1/2): 0.616

ADMET: Toxicity

hERG Blockers: 0.089 Human Hepatotoxicity (H-HT): 0.077
Drug-inuced Liver Injury (DILI): 0.184 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.611 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.409 Carcinogencity: 0.508
Eye Corrosion: 0.97 Eye Irritation: 0.993
Respiratory Toxicity: 0.911
*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.