NPs Basic Information
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Name |
6-Pentyl-2H-pyran-2-one
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| Molecular Formula | C10H14O2 | |
| IUPAC Name* |
6-pentylpyran-2-one
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| SMILES |
CCCCCC1=CC=CC(=O)O1
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| InChI |
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
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| InChIKey |
MAUFTTLGOUBZNA-UHFFFAOYSA-N
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| 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
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| CAS | 27593-23-3 | |
| PubChem CID | 33960 | |
| ChEMBL ID | CHEMBL503899 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.263 | Plasma Protein Binding (PPB): | 92.63% |
| Volume Distribution (VD): | 1.613 | Fu: | 7.67% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 8.758 | Half-life (T1/2): | 0.704 |
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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 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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