2-Hydroxyethyl-dimethyl-[(oxo-lambda5-phosphanylidyne)methyl]azanium

Details

• Internal ID: da33f572-c4bc-4946-bdeb-aa92cc80927e
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines
• IUPAC Name: 2-hydroxyethyl-dimethyl-[(oxo-lambda5-phosphanylidyne)methyl]azanium
• InChI: InChI=1S/C5H11NO2P/c1-6(2,3-4-7)5-9-8/h7H,3-4H2,1-2H3/q+1
• InChI Key: NJNWCIAPVGRBHO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₂P+
• Molecular Weight: 148.12 g/mol
• Exact Mass: 148.05274059 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.26
• 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	-	0.9130	91.30%
Caco-2	+	0.8851	88.51%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7290	72.90%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.9516	95.16%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9663	96.63%
P-glycoprotein inhibitior	-	0.9747	97.47%
P-glycoprotein substrate	-	0.9710	97.10%
CYP3A4 substrate	-	0.6772	67.72%
CYP2C9 substrate	-	0.8308	83.08%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.9538	95.38%
CYP2C9 inhibition	-	0.9194	91.94%
CYP2C19 inhibition	-	0.9090	90.90%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8794	87.94%
CYP2C8 inhibition	-	0.9739	97.39%
CYP inhibitory promiscuity	-	0.9956	99.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	+	0.7636	76.36%
Eye irritation	+	0.9827	98.27%
Skin irritation	+	0.5397	53.97%
Skin corrosion	+	0.7332	73.32%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7036	70.36%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8174	81.74%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7494	74.94%
Acute Oral Toxicity (c)	III	0.6651	66.51%
Estrogen receptor binding	-	0.8932	89.32%
Androgen receptor binding	-	0.8644	86.44%
Thyroid receptor binding	-	0.8331	83.31%
Glucocorticoid receptor binding	-	0.7971	79.71%
Aromatase binding	-	0.7476	74.76%
PPAR gamma	-	0.9360	93.60%
Honey bee toxicity	-	0.9384	93.84%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9861	98.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.94%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.61%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.87%	89.34%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 67723810
• LOTUS: LTS0088095
• wikiData: Q105180236