3-(Hydroxymethyl)-4,8-dimethoxynaphthalen-1-ol

Details

• Internal ID: 7b4cd96d-a69b-4eb1-b3b4-dfa64a9dad83
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 3-(hydroxymethyl)-4,8-dimethoxynaphthalen-1-ol
• InChI: InChI=1S/C13H14O4/c1-16-11-5-3-4-9-12(11)10(15)6-8(7-14)13(9)17-2/h3-6,14-15H,7H2,1-2H3
• InChI Key: AFQIZBANYOXQAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9760	97.60%
Caco-2	+	0.6159	61.59%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7722	77.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7889	78.89%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.7936	79.36%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	+	0.4264	42.64%
CYP3A4 inhibition	-	0.6250	62.50%
CYP2C9 inhibition	+	0.5190	51.90%
CYP2C19 inhibition	+	0.7605	76.05%
CYP2D6 inhibition	-	0.8043	80.43%
CYP1A2 inhibition	+	0.9132	91.32%
CYP2C8 inhibition	+	0.5290	52.90%
CYP inhibitory promiscuity	+	0.8281	82.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7740	77.40%
Carcinogenicity (trinary)	Non-required	0.6590	65.90%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.8539	85.39%
Skin irritation	-	0.7742	77.42%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4893	48.93%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8048	80.48%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7631	76.31%
Acute Oral Toxicity (c)	III	0.6039	60.39%
Estrogen receptor binding	+	0.8465	84.65%
Androgen receptor binding	-	0.5648	56.48%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7177	71.77%
Aromatase binding	-	0.5080	50.80%
PPAR gamma	+	0.7059	70.59%
Honey bee toxicity	-	0.9416	94.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9335	93.35%

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	98.79%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.02%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL2535	P11166	Glucose transporter	92.72%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.08%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.28%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	89.15%	90.20%
CHEMBL2581	P07339	Cathepsin D	87.69%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.07%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.62%	92.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.52%	94.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	84.92%	93.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.24%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.72%	96.00%

Plants that contains it

• Diospyros wallichii

Cross-Links

• PubChem: 49788333
• LOTUS: LTS0106099
• wikiData: Q104911411