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name Structure Reference Source Properties Activities Metabolism

Indoxyl Sulfate

AlkaPlorer ID: AK004898

Synonym: None

IUPAC Name: 1H-indol-3-yl sulfate

Structure

SMILES: O=S(=O)([O-])OC1=CNC2=CC=CC=C12

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InChI: InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1

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InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-M

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 212.206

TPSA？: 82.22

MolLogP？: 1.0069

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Serum albumin K 1600.0 /s 10.1021/acs.jmedchem.6b01110
Bos taurus Serum albumin K 1700.0 /s 10.1021/acs.jmedchem.6b01110
Bos taurus Serum albumin Kd 30000.0 nM 10.1021/acs.jmedchem.6b01110
Bos taurus Serum albumin PPB nan % 10.1021/acs.jmedchem.6b01110
Bos taurus Serum albumin TIME 1.861e-07 hr 10.1021/acs.jmedchem.6b01110
Homo sapiens P-glycoprotein 1 Activity nan None 10.1124/dmd.104.000521
Homo sapiens Solute carrier family 22 member 11 Activity nan None 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 11 Ki 181000.0 nM 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 11 Ki 181300.0 nM 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 6 Activity nan None 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 6 IC50 83000.0 nM 10.1038/sj.bjp.0704482
Homo sapiens Solute carrier family 22 member 6 Ki 22700.0 nM 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 6 Ki 23000.0 nM 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 6 Km 21000.0 nM 10.1111/j.1523-1755.2004.00354.x
Homo sapiens Solute carrier family 22 member 8 Activity nan None 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 8 Ki 168700.0 nM 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 8 Ki 169000.0 nM 10.1016/s0014-2999(03)01530-9
Homo sapiens Solute carrier family 22 member 8 Km 263000.0 nM 10.1111/j.1523-1755.2004.00354.x
Mus musculus Solute carrier family 22 member 8 Activity 21.9 % 10.1124/jpet.103.063370
Mus musculus Solute carrier family 22 member 8 Activity nan None 10.1124/jpet.103.063370
Rattus norvegicus Solute carrier family 22 member 8 Km 158000.0 nM 10.1046/j.1523-1755.2002.00318.x
Rattus norvegicus Solute carrier family 22 member 8 Km 174000.0 nM 10.1111/j.1523-1755.2004.00354.x
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 21.24 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.07 % 10.6019/CHEMBL4495565
None No relevant target Stability nan % 10.1016/j.bmc.2019.01.031
None Unchecked Activity 1060.0 /s/microM 10.1016/j.bmc.2019.01.031
None Unchecked Activity nan None 10.1021/acs.jmedchem.6b01110
None Unchecked Drug metabolism 100.0 % 10.1016/j.bmc.2019.01.031
None Unchecked Drug metabolism nan None 10.1016/j.bmc.2019.01.031
None Unchecked Kcat 2.28 10'5/s 10.1016/j.bmc.2019.01.031
None Unchecked Km 216000.0 nM 10.1016/j.bmc.2019.01.031
None Unchecked Vmax 0.02 microM/s 10.1016/j.bmc.2019.01.031

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT023911 O=S(=O)(O)Oc1c[nH]c2ccccc12>>O=S(=O)(O)Oc1c[nH]c2cc(Br)ccc12 RXN-22342
AKRT023912 O=S(=O)(O)Oc1c[nH]c2ccccc12>>Oc1c[nH]c2ccccc12 enzymemap_57860
AKRT024868 Oc1c[nH]c2ccccc12>>O=S(=O)(O)Oc1c[nH]c2ccccc12 RXN-15587