Nitrosofungin

Details

• Internal ID: f61d1da4-1b24-489c-baaf-51e3335996eb
• Taxonomy: Organic 1,3-dipolar compounds > Propargyl-type 1,3-dipolar organic compounds
• IUPAC Name: (Z)-hydroxyimino-(1-hydroxypropan-2-yl)-oxidoazanium
• InChI: InChI=1S/C3H8N2O3/c1-3(2-6)5(8)4-7/h3,6-7H,2H2,1H3/b5-4-
• InChI Key: IDWDQTUMRSGLSV-PLNGDYQASA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₈N₂O₃
• Molecular Weight: 120.11 g/mol
• Exact Mass: 120.05349212 g/mol
• Topological Polar Surface Area (TPSA): 81.60 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.28
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2-(Hydroxynitrosoamino)-1-propanol
• 1-Propanol, 2-(hydroxynitrosoamino)-
• 2-(N-Nitrosohydroxylamino)-1-propanol
• Propanosine
• 88002-42-0
• 88195-31-7
• 2-N-Nitrosohydroxylamino-1-propanol
• N-hydroxy-N-(1-hydroxypropan-2-yl)nitrous amide
• SCHEMBL10950562
• DTXSID101007901
• 1-Propanol, 2-(hydroxynitrosoamino)-, (+)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6087	60.87%
Caco-2	-	0.8463	84.63%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6429	64.29%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9569	95.69%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9348	93.48%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9750	97.50%
CYP3A4 substrate	-	0.7160	71.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8405	84.05%
CYP3A4 inhibition	-	0.9520	95.20%
CYP2C9 inhibition	-	0.8510	85.10%
CYP2C19 inhibition	-	0.8177	81.77%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.7776	77.76%
CYP2C8 inhibition	-	0.9943	99.43%
CYP inhibitory promiscuity	-	0.9836	98.36%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.5462	54.62%
Carcinogenicity (trinary)	Danger	0.5456	54.56%
Eye corrosion	-	0.9387	93.87%
Eye irritation	+	0.6172	61.72%
Skin irritation	-	0.6199	61.99%
Skin corrosion	-	0.8898	88.98%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7108	71.08%
Micronuclear	+	0.9700	97.00%
Hepatotoxicity	+	0.5231	52.31%
skin sensitisation	-	0.7969	79.69%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5591	55.91%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5739	57.39%
Estrogen receptor binding	-	0.9324	93.24%
Androgen receptor binding	-	0.9392	93.92%
Thyroid receptor binding	-	0.8419	84.19%
Glucocorticoid receptor binding	-	0.9050	90.50%
Aromatase binding	-	0.8635	86.35%
PPAR gamma	-	0.9169	91.69%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.8387	83.87%

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	90.77%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	89.55%	87.45%
CHEMBL2581	P07339	Cathepsin D	88.44%	98.95%
CHEMBL4072	P07858	Cathepsin B	84.99%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135455430
• LOTUS: LTS0018635
• wikiData: Q105111576