Nsrqjrqqdrrwsg-uhfffaoysa-

Details

• Internal ID: de7e3782-36f9-408f-b0c4-50ce57ae7bb1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 2-(2,5-dihydroxyphenyl)-3-methoxy-5-phenylbenzene-1,4-diol
• InChI: InChI=1S/C19H16O5/c1-24-19-17(14-9-12(20)7-8-15(14)21)16(22)10-13(18(19)23)11-5-3-2-4-6-11/h2-10,20-23H,1H3
• InChI Key: NSRQJRQQDRRWSG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• NSRQJRQQDRRWSG-UHFFFAOYSA-
• InChI=1/C19H16O5/c1-24-19-17(14-9-12(20)7-8-15(14)21)16(22)10-13(18(19)23)11-5-3-2-4-6-11/h2-10,20-23H,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	-	0.7091	70.91%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8796	87.96%
OATP2B1 inhibitior	-	0.5606	56.06%
OATP1B1 inhibitior	+	0.8857	88.57%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7491	74.91%
P-glycoprotein inhibitior	-	0.6589	65.89%
P-glycoprotein substrate	-	0.8886	88.86%
CYP3A4 substrate	-	0.5251	52.51%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.8948	89.48%
CYP2C9 inhibition	+	0.6471	64.71%
CYP2C19 inhibition	+	0.7993	79.93%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	+	0.7429	74.29%
CYP2C8 inhibition	+	0.8215	82.15%
CYP inhibitory promiscuity	+	0.7707	77.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Non-required	0.5084	50.84%
Eye corrosion	-	0.9693	96.93%
Eye irritation	+	0.9020	90.20%
Skin irritation	-	0.6085	60.85%
Skin corrosion	-	0.8520	85.20%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5170	51.70%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8551	85.51%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6432	64.32%
Acute Oral Toxicity (c)	III	0.6226	62.26%
Estrogen receptor binding	+	0.9014	90.14%
Androgen receptor binding	+	0.8148	81.48%
Thyroid receptor binding	+	0.8141	81.41%
Glucocorticoid receptor binding	+	0.8927	89.27%
Aromatase binding	+	0.8310	83.10%
PPAR gamma	+	0.7478	74.78%
Honey bee toxicity	-	0.8797	87.97%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9496	94.96%

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	97.73%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.63%	99.15%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.99%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	93.58%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.04%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.06%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.99%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.10%	94.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.86%	91.79%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.80%	95.64%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.50%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.21%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11659829
• LOTUS: LTS0016550
• wikiData: Q105185225