(6-Hydroxy-2-methylheptan-3-yl) hydrogen sulfate

Details

• Internal ID: 42e295c4-34d7-4c9d-85dc-0ff96dbfd120
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
• IUPAC Name: (6-hydroxy-2-methylheptan-3-yl) hydrogen sulfate
• InChI: InChI=1S/C8H18O5S/c1-6(2)8(5-4-7(3)9)13-14(10,11)12/h6-9H,4-5H2,1-3H3,(H,10,11,12)
• InChI Key: RPESHUOYYLJEQJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O₅S
• Molecular Weight: 226.29 g/mol
• Exact Mass: 226.08749484 g/mol
• Topological Polar Surface Area (TPSA): 92.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6266	62.66%
Caco-2	-	0.5763	57.63%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5668	56.68%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9655	96.55%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9679	96.79%
P-glycoprotein inhibitior	-	0.9501	95.01%
P-glycoprotein substrate	-	0.9520	95.20%
CYP3A4 substrate	-	0.6197	61.97%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	-	0.9541	95.41%
CYP2C9 inhibition	-	0.8474	84.74%
CYP2C19 inhibition	-	0.7979	79.79%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	-	0.8350	83.50%
CYP2C8 inhibition	-	0.9956	99.56%
CYP inhibitory promiscuity	-	0.9028	90.28%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	+	0.6996	69.96%
Carcinogenicity (trinary)	Non-required	0.6939	69.39%
Eye corrosion	-	0.7689	76.89%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.6873	68.73%
Skin corrosion	-	0.5304	53.04%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5958	59.58%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5237	52.37%
skin sensitisation	-	0.5356	53.56%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5949	59.49%
Acute Oral Toxicity (c)	III	0.7391	73.91%
Estrogen receptor binding	-	0.7919	79.19%
Androgen receptor binding	-	0.8121	81.21%
Thyroid receptor binding	-	0.6137	61.37%
Glucocorticoid receptor binding	-	0.7785	77.85%
Aromatase binding	-	0.8538	85.38%
PPAR gamma	-	0.7540	75.40%
Honey bee toxicity	-	0.8194	81.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.8681	86.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.25%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.64%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	84.24%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.07%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.23%	94.73%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 5319969
• NPASS: NPC223267