CID 101483165

Details

• Internal ID: 27ced71f-ef46-409a-b69f-8e62b2d20bb2
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: 4-(hydroxymethyl)-2-propylfuran-3-carboxylic acid
• InChI: InChI=1S/C9H12O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h5,10H,2-4H2,1H3,(H,11,12)
• InChI Key: JAAQAAFKQSNUEH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.07355886 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• SCHEMBL16433085
• CHEBI:176426

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9307	93.07%
Caco-2	+	0.5962	59.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7879	78.79%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9176	91.76%
P-glycoprotein inhibitior	-	0.9604	96.04%
P-glycoprotein substrate	-	0.9560	95.60%
CYP3A4 substrate	-	0.6905	69.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9005	90.05%
CYP3A4 inhibition	-	0.8718	87.18%
CYP2C9 inhibition	-	0.7833	78.33%
CYP2C19 inhibition	-	0.7248	72.48%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.6705	67.05%
CYP2C8 inhibition	-	0.8947	89.47%
CYP inhibitory promiscuity	-	0.7945	79.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9670	96.70%
Eye irritation	+	0.8645	86.45%
Skin irritation	-	0.7168	71.68%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7632	76.32%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8609	86.09%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6281	62.81%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5625	56.25%
Acute Oral Toxicity (c)	III	0.6828	68.28%
Estrogen receptor binding	-	0.8992	89.92%
Androgen receptor binding	-	0.6320	63.20%
Thyroid receptor binding	-	0.7895	78.95%
Glucocorticoid receptor binding	-	0.8114	81.14%
Aromatase binding	-	0.9218	92.18%
PPAR gamma	-	0.6104	61.04%
Honey bee toxicity	-	0.9831	98.31%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.8030	80.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.21%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.44%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.72%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.39%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.62%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.95%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.65%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.49%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101483165
• LOTUS: LTS0228610
• wikiData: Q105123634