2-Hydroxy-2-(1-hydroxyethyl)-4-methylpentanoic acid

Details

• Internal ID: c1ac2bf7-1f2d-4275-a639-351265ff994d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 2-hydroxy-2-(1-hydroxyethyl)-4-methylpentanoic acid
• InChI: InChI=1S/C8H16O4/c1-5(2)4-8(12,6(3)9)7(10)11/h5-6,9,12H,4H2,1-3H3,(H,10,11)
• InChI Key: PMKMKKQUJDGCNG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₄
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.10485899 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8633	86.33%
Caco-2	-	0.8407	84.07%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7012	70.12%
OATP2B1 inhibitior	-	0.8417	84.17%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9680	96.80%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.7073	70.73%
CYP2C9 substrate	-	0.5795	57.95%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.8691	86.91%
CYP2C19 inhibition	-	0.9205	92.05%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.8884	88.84%
CYP2C8 inhibition	-	0.9912	99.12%
CYP inhibitory promiscuity	-	0.9830	98.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.7283	72.83%
Eye corrosion	-	0.8597	85.97%
Eye irritation	+	0.6115	61.15%
Skin irritation	+	0.5329	53.29%
Skin corrosion	-	0.8653	86.53%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7571	75.71%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.6605	66.05%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6780	67.80%
Acute Oral Toxicity (c)	III	0.6668	66.68%
Estrogen receptor binding	-	0.8930	89.30%
Androgen receptor binding	-	0.8305	83.05%
Thyroid receptor binding	-	0.7448	74.48%
Glucocorticoid receptor binding	-	0.9253	92.53%
Aromatase binding	-	0.9000	90.00%
PPAR gamma	-	0.7916	79.16%
Honey bee toxicity	-	0.9775	97.75%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.4217	42.17%

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	97.29%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.37%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.15%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.83%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.31%	96.47%

Plants that contains it

• Anchusa strigosa

Cross-Links

• PubChem: 129716278
• LOTUS: LTS0167574
• wikiData: Q105211538