Hypotaurine

Details

• Internal ID: 410b030f-119d-4d66-8459-559cca1a8174
• Taxonomy: Organic acids and derivatives > Sulfinic acids and derivatives > Sulfinic acids
• IUPAC Name: 2-aminoethanesulfinic acid
• InChI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
• InChI Key: VVIUBCNYACGLLV-UHFFFAOYSA-N
• Popularity: 2,041 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₇NO₂S
• Molecular Weight: 109.15 g/mol
• Exact Mass: 109.01974964 g/mol
• Topological Polar Surface Area (TPSA): 82.50 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 300-84-5
• 2-Aminoethanesulfinic acid
• Ethanesulfinic acid, 2-amino-
• 2-aminoethane-1-sulfinic acid
• DTXSID8075380
• aminoethanesulfinic acid
• 5L08GE4332
• CHEBI:16668
• DTXSID60861856
• 2-azaniumylethanesulfinate
• RefChem:147481
• DTXCID1038113
• DTXCID60212723
• 428-720-4
• 627-467-9
• 2-Aminoethylsulfinic acid
• Cystaminesulfinic acid
• MFCD00038197
• Cystaminesulfinate
• UNII-5L08GE4332
• 2-Aminoethylsulfinic Acid; 2-Aminoethanesulfinic Acid2-Aminoethylsulfinic AcidCystaminesulfinic Acid
• 2-Aminoethylsulfinate
• Tocris-0208
• 2-amino-Ethanesulfinate
• Lopac-H-1384
• bmse000452
• Taurolithocholic Impurity 9
• 2-amino-Ethanesulfinic acid
• Lopac0_000573
• 2-aminoethane-1-sulfinicacid
• SCHEMBL154548
• orb1301980
• Hypotaurine, >=98% (TLC)
• CHEMBL1256480
• SCHEMBL15177935
• HMS3261D08
• Tox21_500573
• HB2656
• AKOS006340932
• CCG-204662
• CS-6985
• EBC-615934
• LP00573
• SDCCGSBI-0050555.P002
• NCGC00015499-01
• NCGC00015499-02
• NCGC00015499-03
• NCGC00015499-04
• NCGC00015499-05
• NCGC00024496-01
• NCGC00024496-02
• NCGC00024496-03
• NCGC00261258-01
• NCGC00371406-03
• (S~1~S)-2-Aminoethane-1-sulfinic acid
• AS-60017
• SY112951
• HY-100803
• EU-0100573
• NS00013350
• C00519
• F85538
• H 1384
• EN300-7572077
• F787630
• SR-01000075902
• Q3138539
• SR-01000075902-1
• BFE65B28-22CA-40B8-A677-2A9C0E17D0D0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6953	69.53%
Caco-2	+	0.6145	61.45%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.7645	76.45%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9691	96.91%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9494	94.94%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9777	97.77%
CYP3A4 substrate	-	0.7890	78.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6865	68.65%
CYP3A4 inhibition	-	0.9626	96.26%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9701	97.01%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6634	66.34%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.8054	80.54%
Eye irritation	+	0.9521	95.21%
Skin irritation	-	0.6561	65.61%
Skin corrosion	-	0.6868	68.68%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7408	74.08%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8763	87.63%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5516	55.16%
Acute Oral Toxicity (c)	III	0.6733	67.33%
Estrogen receptor binding	-	0.9098	90.98%
Androgen receptor binding	-	0.9405	94.05%
Thyroid receptor binding	-	0.9020	90.20%
Glucocorticoid receptor binding	-	0.8775	87.75%
Aromatase binding	-	0.9359	93.59%
PPAR gamma	-	0.9202	92.02%
Honey bee toxicity	-	0.9174	91.74%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9883	98.83%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293237	P54132	Bloom syndrome protein	3.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.26%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.47%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.68%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 107812
• LOTUS: LTS0110680
• wikiData: Q105162580