[(5S)-5-hydroxyhexyl] (2S)-2-hydroxypropanoate

Details

• Internal ID: 269554a9-08cd-4de9-8eaa-a776d5eaa241
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(5S)-5-hydroxyhexyl] (2S)-2-hydroxypropanoate
• SMILES (Canonical): CC(CCCCOC(=O)C(C)O)O
• SMILES (Isomeric): C[C@@H](CCCCOC(=O)[C@H](C)O)O
• InChI: InChI=1S/C9H18O4/c1-7(10)5-3-4-6-13-9(12)8(2)11/h7-8,10-11H,3-6H2,1-2H3/t7-,8-/m0/s1
• InChI Key: QXBRHARWGOBAIH-YUMQZZPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₄
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8910	89.10%
Caco-2	-	0.5441	54.41%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8792	87.92%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9626	96.26%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9320	93.20%
P-glycoprotein inhibitior	-	0.9742	97.42%
P-glycoprotein substrate	-	0.9509	95.09%
CYP3A4 substrate	-	0.5551	55.51%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8400	84.00%
CYP3A4 inhibition	-	0.9060	90.60%
CYP2C9 inhibition	-	0.8907	89.07%
CYP2C19 inhibition	-	0.9376	93.76%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.7907	79.07%
CYP2C8 inhibition	-	0.9876	98.76%
CYP inhibitory promiscuity	-	0.9218	92.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.7582	75.82%
Eye corrosion	-	0.7727	77.27%
Eye irritation	+	0.7988	79.88%
Skin irritation	-	0.8079	80.79%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8183	81.83%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6607	66.07%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.8492	84.92%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5492	54.92%
Acute Oral Toxicity (c)	IV	0.5708	57.08%
Estrogen receptor binding	-	0.7138	71.38%
Androgen receptor binding	-	0.6616	66.16%
Thyroid receptor binding	-	0.7170	71.70%
Glucocorticoid receptor binding	-	0.6041	60.41%
Aromatase binding	-	0.8187	81.87%
PPAR gamma	-	0.7270	72.70%
Honey bee toxicity	-	0.9503	95.03%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.7191	71.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	91.86%	87.45%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.16%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.27%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.76%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.35%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.59%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.72%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.51%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.15%	94.33%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 162869575
• LOTUS: LTS0098268
• wikiData: Q105229512