3-(3-Hydroxypropyl)phthalide

Details

• Internal ID: a670d30b-2823-4f77-ad25-d12e6e4bf80b
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
• InChI: InChI=1S/C11H12O3/c12-7-3-6-10-8-4-1-2-5-9(8)11(13)14-10/h1-2,4-5,10,12H,3,6-7H2
• InChI Key: LUYZTQQSXIRSJG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL19283540
• AKOS006371575
• CS-0380365
• 3-(3-Hydroxypropyl)isobenzofuran-1(3H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7641	76.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7337	73.37%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.8809	88.09%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9650	96.50%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.8739	87.39%
CYP3A4 substrate	-	0.5609	56.09%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.7967	79.67%
CYP3A4 inhibition	-	0.9718	97.18%
CYP2C9 inhibition	-	0.9138	91.38%
CYP2C19 inhibition	-	0.7173	71.73%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.5275	52.75%
CYP2C8 inhibition	-	0.7660	76.60%
CYP inhibitory promiscuity	-	0.9485	94.85%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6554	65.54%
Eye corrosion	-	0.9204	92.04%
Eye irritation	+	0.8770	87.70%
Skin irritation	-	0.6241	62.41%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5631	56.31%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6254	62.54%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6664	66.64%
Acute Oral Toxicity (c)	III	0.7455	74.55%
Estrogen receptor binding	-	0.8047	80.47%
Androgen receptor binding	-	0.6409	64.09%
Thyroid receptor binding	-	0.6930	69.30%
Glucocorticoid receptor binding	-	0.8149	81.49%
Aromatase binding	-	0.8178	81.78%
PPAR gamma	-	0.5831	58.31%
Honey bee toxicity	-	0.9441	94.41%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7649	76.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.38%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	85.89%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.07%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.93%	96.09%

Plants that contains it

• Gentiana pedicellata

Cross-Links

• PubChem: 15224510
• LOTUS: LTS0032925
• wikiData: Q105157715