9-Methyldecano-4-lactone

Details

• Internal ID: 124bc39d-65fd-4774-8281-460535432f99
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-(5-methylhexyl)oxolan-2-one
• SMILES (Canonical): CC(C)CCCCC1CCC(=O)O1
• SMILES (Isomeric): CC(C)CCCCC1CCC(=O)O1
• InChI: InChI=1S/C11H20O2/c1-9(2)5-3-4-6-10-7-8-11(12)13-10/h9-10H,3-8H2,1-2H3
• InChI Key: VXLZOXHLIRCPFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.91
• 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	+	0.9941	99.41%
Caco-2	+	0.7877	78.77%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6024	60.24%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9189	91.89%
P-glycoprotein inhibitior	-	0.9636	96.36%
P-glycoprotein substrate	-	0.8737	87.37%
CYP3A4 substrate	-	0.5571	55.71%
CYP2C9 substrate	+	0.6168	61.68%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.9422	94.22%
CYP2C9 inhibition	-	0.8787	87.87%
CYP2C19 inhibition	-	0.7416	74.16%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.8012	80.12%
CYP2C8 inhibition	-	0.9787	97.87%
CYP inhibitory promiscuity	-	0.9435	94.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7149	71.49%
Eye corrosion	+	0.6098	60.98%
Eye irritation	+	0.9273	92.73%
Skin irritation	+	0.5509	55.09%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.8383	83.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.6945	69.45%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.5301	53.01%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8257	82.57%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6298	62.98%
Acute Oral Toxicity (c)	III	0.7881	78.81%
Estrogen receptor binding	-	0.8976	89.76%
Androgen receptor binding	-	0.8924	89.24%
Thyroid receptor binding	-	0.8246	82.46%
Glucocorticoid receptor binding	-	0.8566	85.66%
Aromatase binding	-	0.8719	87.19%
PPAR gamma	-	0.6621	66.21%
Honey bee toxicity	-	0.9667	96.67%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8446	84.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.11%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.42%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.78%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.54%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.79%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	83.15%	93.18%
CHEMBL2996	Q05655	Protein kinase C delta	83.00%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.54%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	82.06%	93.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.42%	94.66%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.95%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.70%	90.08%

Plants that contains it

• Barbarea vulgaris

Cross-Links

• PubChem: 121218622
• LOTUS: LTS0098235
• wikiData: Q105005544