NPs Basic Information

Name
6-Pentyl-2H-pyran-2-one
Molecular Formula C10H14O2
IUPAC Name*
6-pentylpyran-2-one
SMILES
CCCCCC1=CC=CC(=O)O1
InChI
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
InChIKey
MAUFTTLGOUBZNA-UHFFFAOYSA-N
Synonyms
6-Pentyl-2H-pyran-2-one; 27593-23-3; 6-Amyl-alpha-pyrone; 6-pentylpyran-2-one; 6-Pentyl-2-pyrone; 6-Amyl-2-pyrone; 2H-Pyran-2-one, 6-pentyl-; 6-PENTYL-ALPHA-PYRONE; 6-Amyl-A-pyrone; 6-Amyl-.alpha.-pyrone; FEMA No. 3696; 2-Pyrone, 6-pentyl; 6-pentyl-pyran-2-one; 5-Hydroxy-2,4-decadienoic acid delta-lactone; 6-n-pentyl-alpha-pyrone; 8JTW8HL4PJ; CHEBI:66729; NSC-721361; 5-hydroxy-2,4-decadienoic acid gamma-lactone; UNII-8JTW8HL4PJ; 6-pentyl-a-pyrone; EINECS 248-552-3; NSC721361; 6 Amyl Alpha Pyrone; 6-Amyl-alpha -pyrone; 6-Pentyl-alpha -pyrone; 2,4-Decadien-5-olide; 6-N-Amyl alpha -pyrone; 6-Pentyl-.alpha.-pyrone; alpha -Pyrone, 6-pentyl; 6-N-Amyl .alpha.-pyrone; Pyran-2-one, 6-pentyl-; .alpha.-Pyrone, 6-pentyl; DSSTox_CID_27589; DSSTox_RID_82436; DSSTox_GSID_47589; 6-n-pentyl-2h-pyran-2-one; SCHEMBL968257; CHEMBL503899; DTXSID0047589; FEMA 3696; ZINC1663619; Tox21_302570; MFCD00047551; 6-Amyl-alpha-pyrone, >=96%, FG; AKOS015839660; NSC 721361; NCGC00256764-01; AS-58448; NCI60_041518; 5-Hydroxy-2,4-decadienoic acid D-lactone; CAS-27593-23-3; DB-047250; FT-0620947; T70705; 593A233; Q27135350; 5-HYDROXY-2,4-DECADIENOIC ACID .DELTA.-LACTONE; 5-HYDROXY-2,4-DECADIENOIC ACID .DELTA.-LACTONE [FHFI]; 2,4-DECADIENOIC ACID, 5-HYDROXY-3-METHYL-, .DELTA.-LACTONE
CAS 27593-23-3
PubChem CID 33960
ChEMBL ID CHEMBL503899
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 166.22 ALogp: 3.0
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.641 MDCK Permeability: 0.00002310
Pgp-inhibitor: 0.019 Pgp-substrate: 0.118
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.981
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.263 Plasma Protein Binding (PPB): 92.63%
Volume Distribution (VD): 1.613 Fu: 7.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.98 CYP1A2-substrate: 0.904
CYP2C19-inhibitor: 0.804 CYP2C19-substrate: 0.369
CYP2C9-inhibitor: 0.631 CYP2C9-substrate: 0.857
CYP2D6-inhibitor: 0.038 CYP2D6-substrate: 0.477
CYP3A4-inhibitor: 0.055 CYP3A4-substrate: 0.272

ADMET: Excretion

Clearance (CL): 8.758 Half-life (T1/2): 0.704

ADMET: Toxicity

hERG Blockers: 0.182 Human Hepatotoxicity (H-HT): 0.081
Drug-inuced Liver Injury (DILI): 0.524 AMES Toxicity: 0.117
Rat Oral Acute Toxicity: 0.384 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.332 Carcinogencity: 0.58
Eye Corrosion: 0.955 Eye Irritation: 0.99
Respiratory Toxicity: 0.366
*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.