4-Methoxy-3,4-dihydronaphthalene-2-carboxylic acid

Details

• Internal ID: c7fec2d9-360f-42c5-9d98-9ca0a4ea53c2
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: 4-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
• SMILES (Canonical): COC1CC(=CC2=CC=CC=C12)C(=O)O
• SMILES (Isomeric): COC1CC(=CC2=CC=CC=C12)C(=O)O
• InChI: InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14)
• InChI Key: MFOLLHFXHIMCQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.5449	54.49%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7995	79.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8698	86.98%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.9207	92.07%
CYP3A4 substrate	-	0.5294	52.94%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8703	87.03%
CYP2C9 inhibition	-	0.6611	66.11%
CYP2C19 inhibition	-	0.5134	51.34%
CYP2D6 inhibition	-	0.7829	78.29%
CYP1A2 inhibition	+	0.7781	77.81%
CYP2C8 inhibition	-	0.6556	65.56%
CYP inhibitory promiscuity	-	0.6863	68.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7842	78.42%
Carcinogenicity (trinary)	Non-required	0.6030	60.30%
Eye corrosion	-	0.9750	97.50%
Eye irritation	+	0.8151	81.51%
Skin irritation	-	0.6075	60.75%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6787	67.87%
Micronuclear	-	0.5633	56.33%
Hepatotoxicity	+	0.6159	61.59%
skin sensitisation	-	0.5648	56.48%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5647	56.47%
Acute Oral Toxicity (c)	III	0.4840	48.40%
Estrogen receptor binding	-	0.8152	81.52%
Androgen receptor binding	-	0.5146	51.46%
Thyroid receptor binding	-	0.8065	80.65%
Glucocorticoid receptor binding	-	0.7415	74.15%
Aromatase binding	-	0.8538	85.38%
PPAR gamma	-	0.6789	67.89%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9665	96.65%

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	96.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.57%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.46%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.04%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.98%	86.33%
CHEMBL5028	O14672	ADAM10	82.71%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	81.89%	91.49%

Plants that contains it

• Eriosema tuberosum

Cross-Links

• PubChem: 10442894
• LOTUS: LTS0003748
• wikiData: Q105162896