Diorcinol

Details

• Internal ID: 39532c6c-551f-499c-a162-9225221b7039
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-(3-hydroxy-5-methylphenoxy)-5-methylphenol
• InChI: InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3
• InChI Key: SPCJQQBYWVGMQG-UHFFFAOYSA-N
• Popularity: 20 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: 3.50
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 20282-75-1
• 3,3'-oxybis(5-methylphenol)
• 3,3'-dihydroxy-5,5'-dimethyldiphenyl ether
• CHEBI:64413
• Phenol, 3,3'-oxybis[5-methyl-
• 3-(3-hydroxy-5-methylphenoxy)-5-methylphenol
• 5,5'-Oxybis(3-methylphenol)
• CHEMBL2332161
• DTXSID101318702
• AKOS040735399
• BS-1438
• 3-(3-hydroxy-5-methyl-phenoxy)-5-methyl-phenol
• Q27133269

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7707	77.07%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8945	89.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8832	88.32%
P-glycoprotein inhibitior	-	0.8748	87.48%
P-glycoprotein substrate	-	0.9926	99.26%
CYP3A4 substrate	-	0.6670	66.70%
CYP2C9 substrate	-	0.7461	74.61%
CYP2D6 substrate	-	0.6838	68.38%
CYP3A4 inhibition	-	0.7346	73.46%
CYP2C9 inhibition	-	0.6379	63.79%
CYP2C19 inhibition	+	0.7533	75.33%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	+	0.8426	84.26%
CYP2C8 inhibition	-	0.8544	85.44%
CYP inhibitory promiscuity	+	0.6483	64.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5788	57.88%
Carcinogenicity (trinary)	Non-required	0.5750	57.50%
Eye corrosion	-	0.9519	95.19%
Eye irritation	+	0.9749	97.49%
Skin irritation	-	0.7458	74.58%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5857	58.57%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.6858	68.58%
skin sensitisation	-	0.6437	64.37%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6198	61.98%
Acute Oral Toxicity (c)	III	0.8467	84.67%
Estrogen receptor binding	+	0.5805	58.05%
Androgen receptor binding	-	0.6781	67.81%
Thyroid receptor binding	-	0.5066	50.66%
Glucocorticoid receptor binding	+	0.6189	61.89%
Aromatase binding	+	0.5516	55.16%
PPAR gamma	+	0.5819	58.19%
Honey bee toxicity	-	0.7484	74.84%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.9428	94.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.05%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.81%	93.65%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.19%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	86.45%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.48%	99.15%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.94%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.57%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.38%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23396613
• LOTUS: LTS0197760
• wikiData: Q27133269