4-Methoxy-8-pentyl-1-naphthoic acid

Details

• Internal ID: d4dd2039-86f3-4067-8a7a-cd5524c60204
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: 4-methoxy-8-pentylnaphthalene-1-carboxylic acid
• InChI: InChI=1S/C17H20O3/c1-3-4-5-7-12-8-6-9-13-15(20-2)11-10-14(16(12)13)17(18)19/h6,8-11H,3-5,7H2,1-2H3,(H,18,19)
• InChI Key: MUQTZELSQNNCEE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₃
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8813	88.13%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5695	56.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5158	51.58%
P-glycoprotein inhibitior	-	0.7224	72.24%
P-glycoprotein substrate	-	0.5123	51.23%
CYP3A4 substrate	-	0.5288	52.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8369	83.69%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	-	0.7737	77.37%
CYP2C19 inhibition	-	0.8463	84.63%
CYP2D6 inhibition	-	0.8832	88.32%
CYP1A2 inhibition	+	0.7361	73.61%
CYP2C8 inhibition	+	0.7063	70.63%
CYP inhibitory promiscuity	-	0.7142	71.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8232	82.32%
Carcinogenicity (trinary)	Non-required	0.5800	58.00%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.6418	64.18%
Skin irritation	-	0.8019	80.19%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3676	36.76%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5271	52.71%
skin sensitisation	-	0.8269	82.69%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6589	65.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5554	55.54%
Acute Oral Toxicity (c)	III	0.7584	75.84%
Estrogen receptor binding	+	0.8094	80.94%
Androgen receptor binding	+	0.7753	77.53%
Thyroid receptor binding	+	0.6750	67.50%
Glucocorticoid receptor binding	+	0.7767	77.67%
Aromatase binding	+	0.6777	67.77%
PPAR gamma	+	0.9063	90.63%
Honey bee toxicity	-	0.9605	96.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5840	58.40%
Fish aquatic toxicity	+	0.9963	99.63%

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	97.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	93.91%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.15%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	91.94%	93.31%
CHEMBL2535	P11166	Glucose transporter	90.28%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.34%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.96%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.72%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.48%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.17%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.95%	94.73%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.86%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.08%	99.23%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 10016077
• LOTUS: LTS0012716
• wikiData: Q105172660