1-Methoxynaphthalene

Details

• Internal ID: 173e8203-2439-4006-8536-2fa0a15043b5
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 1-methoxynaphthalene
• InChI: InChI=1S/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
• InChI Key: NQMUGNMMFTYOHK-UHFFFAOYSA-N
• Popularity: 207 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O
• Molecular Weight: 158.20 g/mol
• Exact Mass: 158.073164938 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2216-69-5
• Naphthalene, 1-methoxy-
• Methyl 1-naphthyl ether
• alpha-Methoxynaphthalene
• alpha-Naphthyl methyl ether
• DG2EOL57LF
• NSC-5530
• DTXSID5062263
• RefChem:76180
• DTXCID6036625
• 218-696-1
• Methoxynaphthalene
• .alpha.-Methoxynaphthalene
• NSC 5530
• MFCD00003924
• .alpha.-Naphthyl methyl ether
• 1-Naphthol methyl ether
• 1-Naphthyl methyl ether
• 57982-68-0
• 1-methoxy naphthalene
• Naphthalene, methoxy-
• EINECS 218-696-1
• UNII-DG2EOL57LF
• AI3-02144
• 1-Methoxynapthalene
• 1-methoxy-naphthalene
• SCHEMBL95104
• SCHEMBL148270
• SCHEMBL151449
• SCHEMBL155614
• SCHEMBL221122
• SCHEMBL383902
• SCHEMBL386606
• SCHEMBL457448
• SCHEMBL645308
• METHOXYNAPHTHALENE, 1-
• 1-Methoxynaphthalene, >=98%
• orb1691129
• SCHEMBL2285983
• SCHEMBL3504381
• SCHEMBL3660682
• SCHEMBL10251245
• SCHEMBL17748443
• SCHEMBL29367279
• SCHEMBL30373629
• SCHEMBL30949368
• NSC5530
• SBB057507
• AKOS003632549
• CS-W013284
• DS-3387
• EBC-618108
• HY-W012568
• 1-Methoxynaphthalene, analytical standard
• AC-23677
• PD158288
• DB-019236
• DB-265355
• M0116
• NS00021865
• ST50824687
• EN300-16125
• O10418
• F227723
• Q27276378
• InChI=1/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8932	89.32%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5252	52.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9740	97.40%
OATP1B3 inhibitior	+	0.9847	98.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7818	78.18%
P-glycoprotein inhibitior	-	0.9779	97.79%
P-glycoprotein substrate	-	0.9373	93.73%
CYP3A4 substrate	-	0.5657	56.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5092	50.92%
CYP3A4 inhibition	-	0.8786	87.86%
CYP2C9 inhibition	-	0.6588	65.88%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8960	89.60%
CYP1A2 inhibition	+	0.9794	97.94%
CYP2C8 inhibition	-	0.7303	73.03%
CYP inhibitory promiscuity	+	0.5281	52.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7083	70.83%
Carcinogenicity (trinary)	Warning	0.5310	53.10%
Eye corrosion	-	0.8810	88.10%
Eye irritation	+	1.0000	100.00%
Skin irritation	-	0.6630	66.30%
Skin corrosion	-	0.9806	98.06%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5194	51.94%
Micronuclear	-	0.6352	63.52%
Hepatotoxicity	+	0.7409	74.09%
skin sensitisation	+	0.6463	64.63%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5592	55.92%
Acute Oral Toxicity (c)	III	0.8234	82.34%
Estrogen receptor binding	-	0.7047	70.47%
Androgen receptor binding	-	0.6929	69.29%
Thyroid receptor binding	-	0.8512	85.12%
Glucocorticoid receptor binding	-	0.9131	91.31%
Aromatase binding	-	0.8162	81.62%
PPAR gamma	-	0.7797	77.97%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.9200	92.00%
Fish aquatic toxicity	+	0.8957	89.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.91%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	88.07%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.83%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.83%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.13%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.82%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	84.27%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.12%	96.00%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	83.27%	94.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.37%	95.50%

Plants that contains it

• Engelhardia roxburghiana

Cross-Links

• PubChem: 16668
• LOTUS: LTS0262176
• wikiData: Q27276378