Terphenol

Details

• Internal ID: 908b180f-49b3-40c0-85ff-44f3e059aed4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls
• IUPAC Name: 2,3-bis(2-hydroxyphenyl)phenol
• InChI: InChI=1S/C18H14O3/c19-15-9-3-1-6-12(15)13-8-5-11-17(21)18(13)14-7-2-4-10-16(14)20/h1-11,19-21H
• InChI Key: PJWVRCBRZWEQHL-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₃
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5965	59.65%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.9387	93.87%
OATP2B1 inhibitior	-	0.7119	71.19%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.8325	83.25%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4744	47.44%
P-glycoprotein inhibitior	-	0.8758	87.58%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.6957	69.57%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	+	0.3712	37.12%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	+	0.8795	87.95%
CYP2C19 inhibition	+	0.8985	89.85%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	+	0.6296	62.96%
CYP2C8 inhibition	-	0.7308	73.08%
CYP inhibitory promiscuity	+	0.8089	80.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6265	62.65%
Carcinogenicity (trinary)	Non-required	0.5000	50.00%
Eye corrosion	-	0.9642	96.42%
Eye irritation	+	0.9911	99.11%
Skin irritation	+	0.6859	68.59%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8568	85.68%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	+	0.7404	74.04%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5973	59.73%
Acute Oral Toxicity (c)	III	0.7292	72.92%
Estrogen receptor binding	+	0.9062	90.62%
Androgen receptor binding	+	0.5716	57.16%
Thyroid receptor binding	+	0.8045	80.45%
Glucocorticoid receptor binding	+	0.9429	94.29%
Aromatase binding	+	0.9272	92.72%
PPAR gamma	+	0.9654	96.54%
Honey bee toxicity	-	0.9652	96.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9793	97.93%

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	94.20%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.42%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.70%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.85%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.84%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.13%	90.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.02%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53825876
• LOTUS: LTS0210139
• wikiData: Q105376304