2-(2-Hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-ol

Details

• Internal ID: d6c25234-594c-4b78-aa91-96db224eeac4
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-ol
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=CC(=C2)O)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C=CC(=C2)O)O
• InChI: InChI=1S/C11H14O3/c1-11(2,13)10-6-7-5-8(12)3-4-9(7)14-10/h3-5,10,12-13H,6H2,1-2H3
• InChI Key: RKKRVILMZZPTOV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL507380
• InChI=1/C11H14O3/c1-11(2,13)10-6-7-5-8(12)3-4-9(7)14-10/h3-5,10,12-13H,6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.4900	49.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7726	77.26%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9641	96.41%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.8757	87.57%
CYP3A4 substrate	-	0.5683	56.83%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	+	0.4738	47.38%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.7645	76.45%
CYP2C19 inhibition	-	0.6995	69.95%
CYP2D6 inhibition	-	0.8406	84.06%
CYP1A2 inhibition	+	0.5394	53.94%
CYP2C8 inhibition	-	0.7276	72.76%
CYP inhibitory promiscuity	-	0.5811	58.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8219	82.19%
Carcinogenicity (trinary)	Non-required	0.4559	45.59%
Eye corrosion	-	0.9618	96.18%
Eye irritation	+	0.5970	59.70%
Skin irritation	-	0.5824	58.24%
Skin corrosion	-	0.7495	74.95%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5847	58.47%
Micronuclear	-	0.5582	55.82%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5896	58.96%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7469	74.69%
Acute Oral Toxicity (c)	III	0.7481	74.81%
Estrogen receptor binding	-	0.6524	65.24%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	-	0.6855	68.55%
Glucocorticoid receptor binding	-	0.7280	72.80%
Aromatase binding	-	0.7284	72.84%
PPAR gamma	+	0.6332	63.32%
Honey bee toxicity	-	0.9493	94.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.7871	78.71%

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	97.21%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	90.34%	98.35%
CHEMBL3401	O75469	Pregnane X receptor	90.19%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.16%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.46%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.13%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.09%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.12%	85.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.72%	85.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.49%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.11%	95.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10442610
• LOTUS: LTS0173980
• wikiData: Q77567040