2-[5-(3-Hydroxybutyl)furan-2-yl]acetic acid

Details

• Internal ID: b112f909-c460-401b-bb68-f1bc2384ea65
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids
• IUPAC Name: 2-[5-(3-hydroxybutyl)furan-2-yl]acetic acid
• SMILES (Canonical): CC(CCC1=CC=C(O1)CC(=O)O)O
• SMILES (Isomeric): CC(CCC1=CC=C(O1)CC(=O)O)O
• InChI: InChI=1S/C10H14O4/c1-7(11)2-3-8-4-5-9(14-8)6-10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13)
• InChI Key: HTOMXRGQGRWIQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9756	97.56%
Caco-2	+	0.6967	69.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6904	69.04%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9342	93.42%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.8983	89.83%
CYP3A4 substrate	-	0.6713	67.13%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8320	83.20%
CYP3A4 inhibition	-	0.8917	89.17%
CYP2C9 inhibition	-	0.9264	92.64%
CYP2C19 inhibition	-	0.8840	88.40%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.7290	72.90%
CYP2C8 inhibition	-	0.9650	96.50%
CYP inhibitory promiscuity	-	0.9613	96.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.8845	88.45%
Eye irritation	+	0.8045	80.45%
Skin irritation	-	0.5357	53.57%
Skin corrosion	-	0.7502	75.02%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8151	81.51%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8969	89.69%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5481	54.81%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8733	87.33%
Acute Oral Toxicity (c)	III	0.7465	74.65%
Estrogen receptor binding	-	0.9213	92.13%
Androgen receptor binding	-	0.8114	81.14%
Thyroid receptor binding	-	0.7260	72.60%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8974	89.74%
PPAR gamma	+	0.8139	81.39%
Honey bee toxicity	-	0.9830	98.30%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.7847	78.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.15%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.07%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.36%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11816453
• LOTUS: LTS0203740
• wikiData: Q105033548