1,8-Dimethoxy-6-methylnaphthalen-2-ol

Details

• Internal ID: a5675bf5-d170-44f0-b064-1dd6cc86612b
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1,8-dimethoxy-6-methylnaphthalen-2-ol
• InChI: InChI=1S/C13H14O3/c1-8-6-9-4-5-10(14)13(16-3)12(9)11(7-8)15-2/h4-7,14H,1-3H3
• InChI Key: VQTFXJZYQVWHJA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 3
• 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	+	0.9962	99.62%
Caco-2	+	0.6207	62.07%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7601	76.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9404	94.04%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7992	79.92%
P-glycoprotein inhibitior	-	0.9451	94.51%
P-glycoprotein substrate	-	0.9739	97.39%
CYP3A4 substrate	-	0.6220	62.20%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.4558	45.58%
CYP3A4 inhibition	-	0.8612	86.12%
CYP2C9 inhibition	-	0.9485	94.85%
CYP2C19 inhibition	-	0.5922	59.22%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	+	0.9259	92.59%
CYP2C8 inhibition	+	0.5604	56.04%
CYP inhibitory promiscuity	-	0.5558	55.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.4510	45.10%
Eye corrosion	-	0.9713	97.13%
Eye irritation	+	0.9217	92.17%
Skin irritation	-	0.5696	56.96%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5374	53.74%
Micronuclear	+	0.5518	55.18%
Hepatotoxicity	+	0.7156	71.56%
skin sensitisation	-	0.8114	81.14%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7080	70.80%
Acute Oral Toxicity (c)	III	0.6415	64.15%
Estrogen receptor binding	+	0.5889	58.89%
Androgen receptor binding	-	0.4933	49.33%
Thyroid receptor binding	+	0.5598	55.98%
Glucocorticoid receptor binding	-	0.6510	65.10%
Aromatase binding	-	0.5416	54.16%
PPAR gamma	+	0.5557	55.57%
Honey bee toxicity	-	0.9553	95.53%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9402	94.02%

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	95.15%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.33%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.97%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.31%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.78%	89.62%
CHEMBL4208	P20618	Proteasome component C5	85.07%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.02%	99.17%
CHEMBL2535	P11166	Glucose transporter	83.90%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.04%	80.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.22%	92.94%

Plants that contains it

• Diospyros celebica

Cross-Links

• PubChem: 90470793
• LOTUS: LTS0241147
• wikiData: Q105291495