2-[3-(2-Methoxyphenyl)prop-1-ynyl]furan

Details

• Internal ID: 4f7b6d98-9543-4301-86af-a561d5967635
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 2-[3-(2-methoxyphenyl)prop-1-ynyl]furan
• InChI: InChI=1S/C14H12O2/c1-15-14-10-3-2-6-12(14)7-4-8-13-9-5-11-16-13/h2-3,5-6,9-11H,7H2,1H3
• InChI Key: XGONQQKEWXTCLI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₂
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.083729621 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.7534	75.34%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7813	78.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8467	84.67%
P-glycoprotein inhibitior	-	0.9641	96.41%
P-glycoprotein substrate	-	0.8239	82.39%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	+	0.3650	36.50%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.6841	68.41%
CYP2C19 inhibition	+	0.7563	75.63%
CYP2D6 inhibition	-	0.8805	88.05%
CYP1A2 inhibition	+	0.8538	85.38%
CYP2C8 inhibition	-	0.6010	60.10%
CYP inhibitory promiscuity	+	0.9312	93.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7158	71.58%
Carcinogenicity (trinary)	Warning	0.4788	47.88%
Eye corrosion	-	0.8122	81.22%
Eye irritation	+	0.6663	66.63%
Skin irritation	-	0.6026	60.26%
Skin corrosion	-	0.8809	88.09%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6502	65.02%
Micronuclear	-	0.5482	54.82%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	+	0.5619	56.19%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6218	62.18%
Acute Oral Toxicity (c)	III	0.7327	73.27%
Estrogen receptor binding	+	0.6523	65.23%
Androgen receptor binding	-	0.8143	81.43%
Thyroid receptor binding	-	0.7138	71.38%
Glucocorticoid receptor binding	-	0.5479	54.79%
Aromatase binding	+	0.7869	78.69%
PPAR gamma	-	0.5828	58.28%
Honey bee toxicity	-	0.8622	86.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8574	85.74%

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	94.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.17%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.28%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.14%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.60%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.04%	94.03%
CHEMBL2581	P07339	Cathepsin D	81.58%	98.95%

Plants that contains it

• Carlina diae

Cross-Links

• PubChem: 101416013
• LOTUS: LTS0172251
• wikiData: Q105327710