6-Pentyl-2H-pyran-2-one

Details

• Internal ID: e090c6a2-ff7a-4830-b7b7-0728c6ca6007
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-pentylpyran-2-one
• SMILES (Canonical): CCCCCC1=CC=CC(=O)O1
• SMILES (Isomeric): 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
• InChI Key: MAUFTTLGOUBZNA-UHFFFAOYSA-N
• Popularity: 223 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• RefChem:536170
• 6-n-PAP
• 6-Pentyl-2H-pyran-2-one
• 27593-23-3
• 6-Pentyl-2-pyrone
• 6-Amyl-alpha-pyrone
• 6-pentylpyran-2-one
• 2H-Pyran-2-one, 6-pentyl-
• 6-Amyl-2-pyrone
• 6-PENTYL-ALPHA-PYRONE
• MFCD00047551
• 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
• DTXSID0047589
• 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-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
• SCHEMBL968257
• CHEMBL503899
• orb3029077
• DTXCID8027589
• CHEBI:66729
• FEMA 3696
• 6-(Pent-1-yl)-2H-pyran-2-one
• Tox21_302570
• SBB008445
• 6-Amyl-alpha-pyrone, >=96%, FG
• AKOS015839660
• NSC 721361
• NCGC00256764-01
• AS-58448
• NCI60_041518
• SY051021
• 5-Hydroxy-2,4-decadienoic acid D-lactone
• CAS-27593-23-3
• DB-047250
• A2147
• NS00021098
• ST50828007
• 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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9496	94.96%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4664	46.64%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9398	93.98%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.8531	85.31%
CYP3A4 substrate	-	0.6374	63.74%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.8438	84.38%
CYP2C9 inhibition	-	0.7833	78.33%
CYP2C19 inhibition	+	0.5420	54.20%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	+	0.7201	72.01%
CYP2C8 inhibition	-	0.8608	86.08%
CYP inhibitory promiscuity	-	0.8124	81.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5539	55.39%
Eye corrosion	-	0.6265	62.65%
Eye irritation	+	0.8725	87.25%
Skin irritation	+	0.7149	71.49%
Skin corrosion	-	0.7914	79.14%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6155	61.55%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6574	65.74%
skin sensitisation	-	0.5968	59.68%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5859	58.59%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5753	57.53%
Acute Oral Toxicity (c)	III	0.8912	89.12%
Estrogen receptor binding	-	0.7899	78.99%
Androgen receptor binding	-	0.7853	78.53%
Thyroid receptor binding	-	0.8550	85.50%
Glucocorticoid receptor binding	+	0.5688	56.88%
Aromatase binding	-	0.7647	76.47%
PPAR gamma	-	0.4862	48.62%
Honey bee toxicity	-	0.9910	99.10%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6350	63.50%
Fish aquatic toxicity	+	0.8449	84.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.75%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.61%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	93.41%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	92.04%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	87.68%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.54%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.82%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.24%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.68%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 33960
• LOTUS: LTS0008761
• wikiData: Q27135350