(5S,S)-5-methyl-3-(4-methylhexyl)furan-2(5H)-one

Details

• Internal ID: 25241305-4752-442b-b2a2-fc169b4da518
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2S)-2-methyl-4-[(4S)-4-methylhexyl]-2H-furan-5-one
• SMILES (Canonical): CCC(C)CCCC1=CC(OC1=O)C
• SMILES (Isomeric): CC[C@H](C)CCCC1=C[C@@H](OC1=O)C
• InChI: InChI=1S/C12H20O2/c1-4-9(2)6-5-7-11-8-10(3)14-12(11)13/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
• InChI Key: QLRVFFWGAYKLJF-UWVGGRQHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.9343	93.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4503	45.03%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8756	87.56%
P-glycoprotein inhibitior	-	0.9753	97.53%
P-glycoprotein substrate	-	0.7735	77.35%
CYP3A4 substrate	-	0.5346	53.46%
CYP2C9 substrate	-	0.5814	58.14%
CYP2D6 substrate	-	0.8888	88.88%
CYP3A4 inhibition	-	0.6864	68.64%
CYP2C9 inhibition	-	0.8450	84.50%
CYP2C19 inhibition	-	0.5517	55.17%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	+	0.6301	63.01%
CYP2C8 inhibition	-	0.9512	95.12%
CYP inhibitory promiscuity	-	0.5106	51.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5675	56.75%
Eye corrosion	-	0.8992	89.92%
Eye irritation	+	0.7591	75.91%
Skin irritation	+	0.6190	61.90%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5151	51.51%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.5619	56.19%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5161	51.61%
Acute Oral Toxicity (c)	III	0.6989	69.89%
Estrogen receptor binding	-	0.8358	83.58%
Androgen receptor binding	-	0.8160	81.60%
Thyroid receptor binding	-	0.7283	72.83%
Glucocorticoid receptor binding	-	0.7220	72.20%
Aromatase binding	-	0.6623	66.23%
PPAR gamma	-	0.8176	81.76%
Honey bee toxicity	-	0.9207	92.07%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.77%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.95%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.56%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.99%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.65%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16090238
• LOTUS: LTS0152699
• wikiData: Q105223750