9-Hydroxydecanoic acid

Details

• Internal ID: ec5629df-7b76-499f-b1b4-a36b536e7cc7
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 9-hydroxydecanoic acid
• SMILES (Canonical): CC(CCCCCCCC(=O)O)O
• SMILES (Isomeric): CC(CCCCCCCC(=O)O)O
• InChI: InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
• InChI Key: UOQXHXSPGSKEGI-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₃
• Molecular Weight: 188.26 g/mol
• Exact Mass: 188.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 1422-27-1
• Decanoic acid, 9-hydroxy-
• 9-hydroxy-decanoic acid
• LMFA01050156
• SCHEMBL1879410
• CHEMBL1093740
• DTXSID80404421
• UOQXHXSPGSKEGI-UHFFFAOYSA-N
• AKOS024339982

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9731	97.31%
Caco-2	+	0.4933	49.33%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8233	82.33%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.9567	95.67%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9101	91.01%
P-glycoprotein inhibitior	-	0.9787	97.87%
P-glycoprotein substrate	-	0.9477	94.77%
CYP3A4 substrate	-	0.6552	65.52%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9619	96.19%
CYP2C9 inhibition	-	0.9178	91.78%
CYP2C19 inhibition	-	0.9653	96.53%
CYP2D6 inhibition	-	0.9653	96.53%
CYP1A2 inhibition	-	0.5136	51.36%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7535	75.35%
Carcinogenicity (trinary)	Non-required	0.7484	74.84%
Eye corrosion	+	0.7428	74.28%
Eye irritation	+	0.9058	90.58%
Skin irritation	-	0.5524	55.24%
Skin corrosion	-	0.7124	71.24%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7184	71.84%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5571	55.71%
skin sensitisation	-	0.5633	56.33%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.7429	74.29%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6708	67.08%
Acute Oral Toxicity (c)	III	0.6813	68.13%
Estrogen receptor binding	-	0.8974	89.74%
Androgen receptor binding	-	0.9232	92.32%
Thyroid receptor binding	-	0.8271	82.71%
Glucocorticoid receptor binding	-	0.7681	76.81%
Aromatase binding	-	0.8376	83.76%
PPAR gamma	-	0.5086	50.86%
Honey bee toxicity	-	0.9842	98.42%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
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
CHEMBL4040	P28482	MAP kinase ERK2	98.11%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.01%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.31%	100.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	87.88%	92.26%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.78%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.14%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.03%	93.56%

Plants that contains it

• Colocasia antiquorum

Cross-Links

• PubChem: 4575239
• LOTUS: LTS0109956
• wikiData: Q82208612