Details of the Drug

General Information of Drug (ID: DMEMCQ9)

Drug Name

Aminophenol

Synonyms

Benzofur GG; Fouramine OP; Nako Yellow 3GA; Nako Yellow ga; O-AMINOPHENOL; ORTHO AMINO PHENOL; Paradone Olive Green B; Pelagol 3GA; Pelagol Grey GG; 2-Aminophenol; BASF ursol 3GA; Phenol, 2-amino-; Phenol, o-amino-; Questiomycin B; Zoba 3GA; o-Hydroxyaniline; o-Hydroxyphenylamine; ortho-aminophenol; 1-Amino-2-hydroxybenzene; 1-Hydroxy-2-aminobenzene; 2-Amino-1-hydroxybenzene; 2-Aminobenzenol; 2-Hydroxyanaline; 2-Hydroxyaniline; 2-amino-phenol; 95-55-6; C.I. 76520; C.I. Oxidation Base 17; CI Oxidation Base 17; NSC 1534

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

109.13

Topological Polar Surface Area (xlogp)

0.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C6H7NO
IUPAC Name: 2-aminophenol
Canonical SMILES: C1=CC=C(C(=C1)N)O
InChI: CDAWCLOXVUBKRW-UHFFFAOYSA-N
InChIKey: 1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

Cross-matching ID

PubChem CID: 5801
ChEBI ID: CHEBI:18112
CAS Number: 95-55-6
DrugBank ID: DB01726
INTEDE ID: DR2038

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Sulfotransferase 1B1 (SULT1B1)_{Main DME}	DED5UR3	ST1B1_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB01726)
2	Comparison of 2-aminophenol and 4-nitrophenol as in vitro probe substrates for the major human hepatic sulfotransferase, SULT1A1, demonstrates improved selectivity with 2-aminophenol. Biochem Pharmacol. 2007 Jul 15;74(2):352-8.
3	Molecular cloning, expression, and functional characterization of novel mouse sulfotransferases. Biochem Biophys Res Commun. 1998 Jun 29;247(3):681-6.
4	Sulfation of benzyl alcohol by the human cytosolic sulfotransferases (SULTs): a systematic analysis. J Appl Toxicol. 2016 Sep;36(9):1090-4.
5	Identification of the human SULT enzymes involved in the metabolism of rotigotine. J Clin Pharmacol. 2016 Jun;56(6):754-60.
6	Preclinical discovery of candidate genes to guide pharmacogenetics during phase I development: the example of the novel anticancer agent ABT-751. Pharmacogenet Genomics. 2013 Jul;23(7):374-81.