NPs Basic Information
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Name |
delta-Nonalactone
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| Molecular Formula | C9H16O2 | |
| IUPAC Name* |
6-butyloxan-2-one
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| SMILES |
CCCCC1CCCC(=O)O1
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| InChI |
InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
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| InChIKey |
PXRBWNLUQYZAAX-UHFFFAOYSA-N
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| Synonyms |
DELTA-NONALACTONE; 3301-94-8; 6-Butyltetrahydro-2H-pyran-2-one; 2H-Pyran-2-one, 6-butyltetrahydro-; 6-butyloxan-2-one; 5-Nonanolide; delta-Nonanolactone; 5-Nonalactone; Hydroxynonanoic acid delta-lactone; 5-Butyl-delta-valerolactone; Nonan-1,5-olide; .delta.-Nonalactone; delta-Butyl-delta-valerolactone; FEMA No. 3356; 5-Hydroxynonanoic acid, lactone; delta-Hydroxypelargonic acid lactone; 5-Hydroxynonanoic acid delta-lactone; .delta.-Butylvalerolactone; DMB99B4WCF; 5-Butyl-5-hydroxypentanoic acid lactone; Nonanoic acid, 5-hydroxy-, delta-lactone; 2H-Pyran-2-one, tetrahydro-6-butyl; UNII-DMB99B4WCF; beta -nonalactone; EINECS 221-974-5; .delta. Nonalactone; delta-Pelargonolactone; AI3-36027; 5-Hydroxynonanoicacidlactone; laquo deltaRaquo -nonanolide; .DELTA.-NONANOLACTONE; SCHEMBL918003; 5-Hydroxynonanoic acid lactone; DELTA-NONALACTONE [FCC]; FEMA 3356; DTXSID70863149; (RS)-.DELTA.-NONALACTONE; CHEBI:171747; (+/-)-DELTA-NONALACTONE; delta-Nonalactone, 98%, FCC, FG; MFCD00036500; 6-Butyltetrahydro-2H-pyran-2-one #; AKOS015914962; CS-W018000; delta-Nonalactone, natural, 98%, FG; SB46699; SB46732; 6-Butyltetrahydro-2H-pyran-2-one, 9CI; AS-62019; .DELTA.-BUTYL-.DELTA.-VALEROLACTONE; NONANOIC ACID, 5-HYDROXY-, LACTONE; FT-0620493; N0424; 5-HYDROXYNONANOIC ACID .DELTA.-LACTONE; D91705; delta-Nonalactone;5-n-Butyl-delta-valerolactone; HYDROXYNONANOIC ACID .DELTA.-LACTONE [FHFI]; J-018980; NONANOIC ACID, 5-HYDROXY-, .DELTA.-LACTONE; Q25323843; 105140-26-9
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| CAS | 3301-94-8 | |
| PubChem CID | 18698 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 156.22 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.587 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.443 | MDCK Permeability: | 0.00004410 |
| Pgp-inhibitor: | 0.932 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.819 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.954 | Plasma Protein Binding (PPB): | 81.73% |
| Volume Distribution (VD): | 0.626 | Fu: | 22.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.225 | CYP1A2-substrate: | 0.243 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.366 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.848 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.422 |
| CYP3A4-inhibitor: | 0.14 | CYP3A4-substrate: | 0.222 |
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ADMET: Excretion
| Clearance (CL): | 9.17 | Half-life (T1/2): | 0.732 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.752 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.727 |
| Eye Corrosion: | 0.952 | Eye Irritation: | 0.908 |
| Respiratory Toxicity: | 0.129 |
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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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