4-[[5-[(4-Hydroxyphenyl)methyl]pyrazin-2-yl]methyl]phenol

Details

• Internal ID: 971f16c9-1746-4bd8-a12d-0594e522a7d2
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[[5-[(4-hydroxyphenyl)methyl]pyrazin-2-yl]methyl]phenol
• SMILES (Canonical): C1=CC(=CC=C1CC2=CN=C(C=N2)CC3=CC=C(C=C3)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CC2=CN=C(C=N2)CC3=CC=C(C=C3)O)O
• InChI: InChI=1S/C18H16N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,11-12,21-22H,9-10H2
• InChI Key: ZTMRSAAMNPFCIE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆N₂O₂
• Molecular Weight: 292.30 g/mol
• Exact Mass: 292.121177757 g/mol
• Topological Polar Surface Area (TPSA): 66.20 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	-	0.6577	65.77%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6246	62.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6243	62.43%
P-glycoprotein inhibitior	-	0.7135	71.35%
P-glycoprotein substrate	-	0.9539	95.39%
CYP3A4 substrate	-	0.7158	71.58%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.6868	68.68%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	-	0.7973	79.73%
CYP1A2 inhibition	+	0.6083	60.83%
CYP2C8 inhibition	-	0.5596	55.96%
CYP inhibitory promiscuity	-	0.5373	53.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7836	78.36%
Carcinogenicity (trinary)	Non-required	0.7062	70.62%
Eye corrosion	-	0.9879	98.79%
Eye irritation	+	0.8610	86.10%
Skin irritation	-	0.7443	74.43%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3708	37.08%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7542	75.42%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4498	44.98%
Acute Oral Toxicity (c)	III	0.5088	50.88%
Estrogen receptor binding	+	0.9035	90.35%
Androgen receptor binding	+	0.6409	64.09%
Thyroid receptor binding	+	0.7687	76.87%
Glucocorticoid receptor binding	+	0.8417	84.17%
Aromatase binding	+	0.9206	92.06%
PPAR gamma	+	0.8195	81.95%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.8915	89.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.34%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.22%	99.17%
CHEMBL2535	P11166	Glucose transporter	84.07%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.88%	97.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.07%	95.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.66%	89.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.50%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.81%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.20%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46901628
• LOTUS: LTS0138666
• wikiData: Q77309998