Salicyl ether

Details

• Internal ID: 6ff05d2c-012f-486f-b999-72dbb9aa3fc2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 2-[(2-hydroxyphenyl)methoxymethyl]phenol
• SMILES (Canonical): C1=CC=C(C(=C1)COCC2=CC=CC=C2O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)COCC2=CC=CC=C2O)O
• InChI: InChI=1S/C14H14O3/c15-13-7-3-1-5-11(13)9-17-10-12-6-2-4-8-14(12)16/h1-8,15-16H,9-10H2
• InChI Key: PLNNBRYFKARCEV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 2,2'-Dihydroxydibenzyl ether
• 4481-52-1
• TUT2RO3DXA
• Bis(2-hydroxybenzyl) ether
• UNII-TUT2RO3DXA
• Phenol, 2,2'-(oxybis(methylene))bis-
• o-Cresol, alpha,alpha'-oxydi-
• NSC 48430
• NSC-48430
• Salicylather
• o-Cresol,.alpha.'-oxydi-
• Ether, bis(o-hydroxybenzyl)
• SCHEMBL126999
• DTXSID80286961
• NSC48430
• Phenol,2'-[oxybis(methylene)]bis-
• o-Cresol, .alpha.,.alpha.'-oxydi-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.7333	73.33%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9374	93.74%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9624	96.24%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7156	71.56%
P-glycoprotein inhibitior	-	0.9215	92.15%
P-glycoprotein substrate	-	0.9843	98.43%
CYP3A4 substrate	-	0.7246	72.46%
CYP2C9 substrate	-	0.7945	79.45%
CYP2D6 substrate	+	0.3569	35.69%
CYP3A4 inhibition	-	0.9510	95.10%
CYP2C9 inhibition	-	0.7769	77.69%
CYP2C19 inhibition	+	0.8060	80.60%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	+	0.6842	68.42%
CYP2C8 inhibition	-	0.8049	80.49%
CYP inhibitory promiscuity	+	0.5992	59.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7623	76.23%
Carcinogenicity (trinary)	Non-required	0.5544	55.44%
Eye corrosion	-	0.9830	98.30%
Eye irritation	+	0.9856	98.56%
Skin irritation	-	0.7412	74.12%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6601	66.01%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.5368	53.68%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5217	52.17%
Acute Oral Toxicity (c)	III	0.7931	79.31%
Estrogen receptor binding	+	0.8761	87.61%
Androgen receptor binding	-	0.5620	56.20%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7467	74.67%
Aromatase binding	+	0.7507	75.07%
PPAR gamma	+	0.6156	61.56%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9448	94.48%

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	96.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.02%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.47%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.48%	94.73%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 241207
• LOTUS: LTS0140714
• wikiData: Q82022832