O-Phosphorylhomoserine

Details

• Internal ID: f34bf23f-b5ea-4d78-9fe6-d744e75c2ca3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-4-phosphonooxybutanoic acid
• InChI: InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
• InChI Key: FXDNYOANAXWZHG-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀NO₆P
• Molecular Weight: 199.10 g/mol
• Exact Mass: 199.02457404 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -1.10
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• O-phosphorylhomoserines
• O-phospho-dl-homoserine
• SCHEMBL1332612
• CHEBI:21969
• C05702

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7988	79.88%
Caco-2	-	0.9336	93.36%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7158	71.58%
OATP2B1 inhibitior	-	0.8452	84.52%
OATP1B1 inhibitior	+	0.9763	97.63%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9411	94.11%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9662	96.62%
CYP3A4 substrate	-	0.6479	64.79%
CYP2C9 substrate	+	0.5929	59.29%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.8282	82.82%
CYP2C9 inhibition	-	0.9173	91.73%
CYP2C19 inhibition	-	0.8644	86.44%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	+	0.6168	61.68%
CYP2C8 inhibition	-	0.9826	98.26%
CYP inhibitory promiscuity	-	0.9901	99.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8321	83.21%
Carcinogenicity (trinary)	Non-required	0.5811	58.11%
Eye corrosion	-	0.6375	63.75%
Eye irritation	-	0.9383	93.83%
Skin irritation	-	0.8340	83.40%
Skin corrosion	-	0.7430	74.30%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7040	70.40%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9002	90.02%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6421	64.21%
Acute Oral Toxicity (c)	III	0.5504	55.04%
Estrogen receptor binding	-	0.8807	88.07%
Androgen receptor binding	-	0.6785	67.85%
Thyroid receptor binding	-	0.7147	71.47%
Glucocorticoid receptor binding	-	0.7681	76.81%
Aromatase binding	-	0.9060	90.60%
PPAR gamma	-	0.7310	73.10%
Honey bee toxicity	-	0.7915	79.15%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.7364	73.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	97.83%	94.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.06%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.00%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.91%	95.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.60%	92.29%
CHEMBL236	P41143	Delta opioid receptor	85.37%	99.35%
CHEMBL1907	P15144	Aminopeptidase N	85.25%	93.31%
CHEMBL221	P23219	Cyclooxygenase-1	84.79%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.53%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.46%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.44%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.16%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 953
• LOTUS: LTS0124521
• wikiData: Q105105702