Pintulin

Details

• Internal ID: 3655e58c-9f27-4621-9aa1-f94b4c84c597
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 6-[(3-hydroxyphenyl)methoxy]-4,6-dihydrofuro[3,2-c]pyran-2-one
• InChI: InChI=1S/C14H12O5/c15-11-3-1-2-9(4-11)7-17-14-6-12-10(8-18-14)5-13(16)19-12/h1-6,14-15H,7-8H2
• InChI Key: ZDTFYABNHWHUNO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₅
• Molecular Weight: 260.24 g/mol
• Exact Mass: 260.06847348 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 6-[(3-hydroxyphenyl)methoxy]-4,6-dihydrofuro[3,2-c]pyran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.7444	74.44%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7976	79.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6578	65.78%
P-glycoprotein inhibitior	-	0.8648	86.48%
P-glycoprotein substrate	-	0.7168	71.68%
CYP3A4 substrate	+	0.5732	57.32%
CYP2C9 substrate	-	0.8147	81.47%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	+	0.6575	65.75%
CYP2C9 inhibition	+	0.6267	62.67%
CYP2C19 inhibition	+	0.7660	76.60%
CYP2D6 inhibition	-	0.5178	51.78%
CYP1A2 inhibition	+	0.6056	60.56%
CYP2C8 inhibition	+	0.4451	44.51%
CYP inhibitory promiscuity	+	0.8051	80.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5139	51.39%
Eye corrosion	-	0.9663	96.63%
Eye irritation	+	0.8092	80.92%
Skin irritation	-	0.7098	70.98%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5283	52.83%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	+	0.5979	59.79%
skin sensitisation	-	0.7114	71.14%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8033	80.33%
Acute Oral Toxicity (c)	I	0.3894	38.94%
Estrogen receptor binding	+	0.8343	83.43%
Androgen receptor binding	+	0.5746	57.46%
Thyroid receptor binding	-	0.5973	59.73%
Glucocorticoid receptor binding	-	0.5673	56.73%
Aromatase binding	+	0.5335	53.35%
PPAR gamma	+	0.5601	56.01%
Honey bee toxicity	-	0.8389	83.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5750	57.50%
Fish aquatic toxicity	+	0.9702	97.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.21%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.34%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.51%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.13%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.03%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.55%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.56%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.89%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9992742
• LOTUS: LTS0221307
• wikiData: Q75059870