[(4R)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium

Details

• Internal ID: 566530ed-1efc-4ae1-b3b9-d85a9a9964d2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: [(4R)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
• InChI: InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7?,8?,9-/m1/s1
• InChI Key: UQOFGTXDASPNLL-AMDVSUOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₀NO₂+
• Molecular Weight: 174.26 g/mol
• Exact Mass: 174.149403881 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9400	94.00%
Caco-2	+	0.7710	77.10%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6616	66.16%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9429	94.29%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9527	95.27%
P-glycoprotein inhibitior	-	0.9668	96.68%
P-glycoprotein substrate	-	0.8806	88.06%
CYP3A4 substrate	-	0.6073	60.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7150	71.50%
CYP3A4 inhibition	-	0.9590	95.90%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.9628	96.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9208	92.08%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9454	94.54%
Eye irritation	+	0.9547	95.47%
Skin irritation	-	0.6975	69.75%
Skin corrosion	-	0.7170	71.70%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6601	66.01%
Micronuclear	-	0.8326	83.26%
Hepatotoxicity	+	0.6948	69.48%
skin sensitisation	-	0.8048	80.48%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7938	79.38%
Acute Oral Toxicity (c)	III	0.6184	61.84%
Estrogen receptor binding	-	0.9301	93.01%
Androgen receptor binding	-	0.9240	92.40%
Thyroid receptor binding	-	0.6569	65.69%
Glucocorticoid receptor binding	-	0.8111	81.11%
Aromatase binding	-	0.8706	87.06%
PPAR gamma	-	0.8208	82.08%
Honey bee toxicity	-	0.9720	97.20%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.9512	95.12%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	56 nM	Ki	via Super-PRED
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	25 nM	Ki	via Super-PRED
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	23 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.90%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.86%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.23%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 6427053
• NPASS: NPC85117