4-(4-Hydroxyphenyl)-2-butanol 2-sulfate

Details

• Internal ID: 3c12e2f7-e1aa-4f79-b8e3-3aa3ccb4af10
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-(4-hydroxyphenyl)butan-2-yl hydrogen sulfate
• InChI: InChI=1S/C10H14O5S/c1-8(15-16(12,13)14)2-3-9-4-6-10(11)7-5-9/h4-8,11H,2-3H2,1H3,(H,12,13,14)
• InChI Key: OQFZVKBWUAAYAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅S
• Molecular Weight: 246.28 g/mol
• Exact Mass: 246.05619472 g/mol
• Topological Polar Surface Area (TPSA): 92.20 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8383	83.83%
Caco-2	+	0.5825	58.25%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6580	65.80%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8736	87.36%
P-glycoprotein inhibitior	-	0.9527	95.27%
P-glycoprotein substrate	-	0.7435	74.35%
CYP3A4 substrate	-	0.5342	53.42%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	-	0.7240	72.40%
CYP3A4 inhibition	-	0.9791	97.91%
CYP2C9 inhibition	-	0.8276	82.76%
CYP2C19 inhibition	-	0.8055	80.55%
CYP2D6 inhibition	-	0.8953	89.53%
CYP1A2 inhibition	-	0.7763	77.63%
CYP2C8 inhibition	-	0.8792	87.92%
CYP inhibitory promiscuity	-	0.8545	85.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6924	69.24%
Carcinogenicity (trinary)	Non-required	0.6215	62.15%
Eye corrosion	-	0.6348	63.48%
Eye irritation	+	0.5982	59.82%
Skin irritation	-	0.6466	64.66%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6649	66.49%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6595	65.95%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7245	72.45%
Acute Oral Toxicity (c)	III	0.7616	76.16%
Estrogen receptor binding	+	0.5512	55.12%
Androgen receptor binding	+	0.6851	68.51%
Thyroid receptor binding	-	0.8289	82.89%
Glucocorticoid receptor binding	-	0.6935	69.35%
Aromatase binding	-	0.7633	76.33%
PPAR gamma	-	0.8296	82.96%
Honey bee toxicity	-	0.7996	79.96%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9736	97.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.11%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.82%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.10%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.10%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163083595
• LOTUS: LTS0025108
• wikiData: Q105196775