1-[7-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-2-yl]ethanol

Details

• Internal ID: 843c6206-7549-42e1-bb4c-4b14ca97896c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 1-[7-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-2-yl]ethanol
• InChI: InChI=1S/C13H18O3/c1-9(15)12-5-4-11-3-2-10(6-7-14)8-13(11)16-12/h2-3,8-9,12,14-15H,4-7H2,1H3
• InChI Key: MWCRNCLOWPXRHM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.7419	74.19%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6593	65.93%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8886	88.86%
P-glycoprotein inhibitior	-	0.9622	96.22%
P-glycoprotein substrate	-	0.6084	60.84%
CYP3A4 substrate	-	0.5532	55.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5101	51.01%
CYP3A4 inhibition	-	0.9062	90.62%
CYP2C9 inhibition	-	0.7746	77.46%
CYP2C19 inhibition	-	0.5711	57.11%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8598	85.98%
CYP inhibitory promiscuity	-	0.7010	70.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6484	64.84%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9140	91.40%
Skin irritation	-	0.6308	63.08%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.7640	76.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.3949	39.49%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7112	71.12%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9237	92.37%
Acute Oral Toxicity (c)	III	0.6481	64.81%
Estrogen receptor binding	-	0.6038	60.38%
Androgen receptor binding	-	0.6303	63.03%
Thyroid receptor binding	+	0.5193	51.93%
Glucocorticoid receptor binding	-	0.6765	67.65%
Aromatase binding	-	0.8791	87.91%
PPAR gamma	-	0.6313	63.13%
Honey bee toxicity	-	0.9135	91.35%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.7185	71.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.99%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.11%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.17%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.62%	95.89%
CHEMBL5555	O00767	Acyl-CoA desaturase	88.76%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.03%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.56%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.83%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	81.95%	93.18%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.95%	96.37%

Plants that contains it

• Chlorophytum inornatum

Cross-Links

• PubChem: 11506822
• LOTUS: LTS0016426
• wikiData: Q105173512