Trogoxazonane

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	458d6301-eb7e-411d-8769-5868855da422
Taxonomy	Organic nitrogen compounds > Organonitrogen compounds > N-organohydroxylamines
IUPAC Name	2-butyl-1,4,7,2-trioxazonane
SMILES (Canonical)	CCCCN1COCCOCCO1
SMILES (Isomeric)	CCCCN1COCCOCCO1
InChI	InChI=1S/C9H19NO3/c1-2-3-4-10-9-12-6-5-11-7-8-13-10/h2-9H2,1H3
InChI Key	HJNPVCRVPGAGPT-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₉NO₃
Molecular Weight	189.25 g/mol
Exact Mass	189.13649347 g/mol
Topological Polar Surface Area (TPSA)	30.90 Å²
XlogP	1.10
Atomic LogP (AlogP)	1.02
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.8423	84.23%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.3737	37.37%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8391	83.91%
P-glycoprotein inhibitior	-	0.9748	97.48%
P-glycoprotein substrate	-	0.8556	85.56%
CYP3A4 substrate	-	0.6165	61.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7665	76.65%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.7549	75.49%
CYP2C19 inhibition	-	0.7293	72.93%
CYP2D6 inhibition	-	0.8837	88.37%
CYP1A2 inhibition	-	0.6651	66.51%
CYP2C8 inhibition	-	0.9497	94.97%
CYP inhibitory promiscuity	-	0.9451	94.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.4200	42.00%
Eye corrosion	-	0.9155	91.55%
Eye irritation	+	0.9835	98.35%
Skin irritation	-	0.7210	72.10%
Skin corrosion	-	0.8504	85.04%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5760	57.60%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7824	78.24%
skin sensitisation	-	0.7979	79.79%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6719	67.19%
Acute Oral Toxicity (c)	III	0.5826	58.26%
Estrogen receptor binding	-	0.9166	91.66%
Androgen receptor binding	-	0.7944	79.44%
Thyroid receptor binding	-	0.7186	71.86%
Glucocorticoid receptor binding	-	0.8564	85.64%
Aromatase binding	-	0.8359	83.59%
PPAR gamma	-	0.8903	89.03%
Honey bee toxicity	-	0.9847	98.47%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6652	66.52%
Fish aquatic toxicity	-	0.6806	68.06%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.65%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.02%	92.08%
CHEMBL202	P00374	Dihydrofolate reductase	81.94%	89.92%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	80.23%	93.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Trigonella foenum-graecum