Fosfomycin diphosphate

Details

• Internal ID: dcce413d-2bbc-453e-b46f-088603b3274a
• Taxonomy: Organic acids and derivatives > Organic phosphoric acids and derivatives
• IUPAC Name: [hydroxy(phosphonooxy)phosphoryl]oxy-(3-methyloxiran-2-yl)phosphinic acid
• InChI: InChI=1S/C3H9O10P3/c1-2-3(11-2)14(4,5)12-16(9,10)13-15(6,7)8/h2-3H,1H3,(H,4,5)(H,9,10)(H2,6,7,8)
• InChI Key: PBGUGYVOUXZBQY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₉O₁₀P₃
• Molecular Weight: 298.02 g/mol
• Exact Mass: 297.94085747 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8945	89.45%
Caco-2	-	0.8031	80.31%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7152	71.52%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9386	93.86%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9823	98.23%
P-glycoprotein inhibitior	-	0.8759	87.59%
P-glycoprotein substrate	-	0.9696	96.96%
CYP3A4 substrate	-	0.5812	58.12%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	-	0.9612	96.12%
CYP2C9 inhibition	-	0.8528	85.28%
CYP2C19 inhibition	-	0.8115	81.15%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8620	86.20%
CYP2C8 inhibition	-	0.9710	97.10%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7213	72.13%
Carcinogenicity (trinary)	Non-required	0.6092	60.92%
Eye corrosion	-	0.9693	96.93%
Eye irritation	-	0.9699	96.99%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.5379	53.79%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5847	58.47%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7977	79.77%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7652	76.52%
Acute Oral Toxicity (c)	III	0.5776	57.76%
Estrogen receptor binding	+	0.7621	76.21%
Androgen receptor binding	-	0.7293	72.93%
Thyroid receptor binding	+	0.6173	61.73%
Glucocorticoid receptor binding	-	0.6333	63.33%
Aromatase binding	-	0.5106	51.06%
PPAR gamma	-	0.7990	79.90%
Honey bee toxicity	-	0.6776	67.76%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	-	0.5469	54.69%

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	89.18%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.51%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	83.97%	83.82%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.62%	80.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.98%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10494274
• LOTUS: LTS0208747
• wikiData: Q104194199