Salicyl salicylate

Details

• Internal ID: caf7fda1-6b80-4251-a857-bebe55fd37db
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters
• IUPAC Name: (2-hydroxyphenyl)methyl 2-hydroxybenzoate
• InChI: InChI=1S/C14H12O4/c15-12-7-3-1-5-10(12)9-18-14(17)11-6-2-4-8-13(11)16/h1-8,15-16H,9H2
• InChI Key: FOWYXDHUQGHPRA-UHFFFAOYSA-N
• Popularity: 185 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• DTXSID201202990
• Benzoic acid, 2-hydroxy-, (2-hydroxyphenyl)methyl ester
• 10399-68-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.5062	50.62%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9441	94.41%
OATP2B1 inhibitior	-	0.7254	72.54%
OATP1B1 inhibitior	+	0.9568	95.68%
OATP1B3 inhibitior	+	0.8783	87.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7338	73.38%
P-glycoprotein inhibitior	-	0.9426	94.26%
P-glycoprotein substrate	-	0.9800	98.00%
CYP3A4 substrate	-	0.6462	64.62%
CYP2C9 substrate	-	0.6371	63.71%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.9402	94.02%
CYP2C9 inhibition	-	0.7481	74.81%
CYP2C19 inhibition	-	0.5401	54.01%
CYP2D6 inhibition	-	0.9585	95.85%
CYP1A2 inhibition	-	0.5287	52.87%
CYP2C8 inhibition	-	0.6594	65.94%
CYP inhibitory promiscuity	-	0.5922	59.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7872	78.72%
Carcinogenicity (trinary)	Non-required	0.6976	69.76%
Eye corrosion	-	0.9928	99.28%
Eye irritation	+	0.9838	98.38%
Skin irritation	-	0.6607	66.07%
Skin corrosion	-	0.9940	99.40%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8253	82.53%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7506	75.06%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4507	45.07%
Acute Oral Toxicity (c)	III	0.8660	86.60%
Estrogen receptor binding	+	0.7776	77.76%
Androgen receptor binding	-	0.5808	58.08%
Thyroid receptor binding	-	0.5163	51.63%
Glucocorticoid receptor binding	-	0.6015	60.15%
Aromatase binding	+	0.8069	80.69%
PPAR gamma	+	0.5273	52.73%
Honey bee toxicity	-	0.9138	91.38%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	96.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.35%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.83%	98.75%
CHEMBL3891	P07384	Calpain 1	83.82%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	83.21%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.78%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

• Viburnum cylindricum

Cross-Links

• PubChem: 21881965
• LOTUS: LTS0268657
• wikiData: Q104999009