Valdiazen

Details

• Internal ID: 392c8c25-fd2c-4795-9520-3745e7b9b915
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
• IUPAC Name: hydroxyimino-(1-hydroxy-3-methylbutan-2-yl)-oxidoazanium
• InChI: InChI=1S/C5H12N2O3/c1-4(2)5(3-8)7(10)6-9/h4-5,8-9H,3H2,1-2H3
• InChI Key: ZZSYRSFTGDFXHU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂N₂O₃
• Molecular Weight: 148.16 g/mol
• Exact Mass: 148.08479225 g/mol
• Topological Polar Surface Area (TPSA): 81.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7160	71.60%
Caco-2	-	0.8849	88.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6934	69.34%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9569	95.69%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9615	96.15%
P-glycoprotein inhibitior	-	0.9725	97.25%
P-glycoprotein substrate	-	0.9572	95.72%
CYP3A4 substrate	-	0.7044	70.44%
CYP2C9 substrate	-	0.8177	81.77%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	-	0.9613	96.13%
CYP2C9 inhibition	-	0.8633	86.33%
CYP2C19 inhibition	-	0.8155	81.55%
CYP2D6 inhibition	-	0.9005	90.05%
CYP1A2 inhibition	-	0.7960	79.60%
CYP2C8 inhibition	-	0.9860	98.60%
CYP inhibitory promiscuity	-	0.9878	98.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Danger	0.5114	51.14%
Eye corrosion	-	0.9400	94.00%
Eye irritation	+	0.5479	54.79%
Skin irritation	-	0.6330	63.30%
Skin corrosion	-	0.8884	88.84%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5708	57.08%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.5856	58.56%
skin sensitisation	-	0.8030	80.30%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5716	57.16%
Nephrotoxicity	+	0.6008	60.08%
Acute Oral Toxicity (c)	III	0.6299	62.99%
Estrogen receptor binding	-	0.9496	94.96%
Androgen receptor binding	-	0.8953	89.53%
Thyroid receptor binding	-	0.8242	82.42%
Glucocorticoid receptor binding	-	0.9083	90.83%
Aromatase binding	-	0.8082	80.82%
PPAR gamma	-	0.9305	93.05%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.7492	74.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	88.31%	87.45%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.75%	83.57%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.83%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.62%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588678
• LOTUS: LTS0062678
• wikiData: Q105387032