Details of the Drug

General Information of Drug (ID: DMMLQZJ)

Drug Name

Indan-1-ol

Synonyms

Indan-1-ol; 1-Indanol; Indanol; L-INDANOL; SCHEMBL1747186; YIAPLDFPUUJILH-UHFFFAOYSA-N; (-)-indanol; 1-Hydroxyhydrindene; 1-Hydroxyindan; 1-Hydroxyindane; 1-INDANOL; 1-Indanol, 98%; 1-Indanole; 1H-Inden-1-ol, 2,3-dihydro-; 1H-Inden-1-ol,3-dihydro-; 1H-Indenol, 2,3-dihydro-; 1H-Indenol,2,3-dihydro-; 2,3-Dihydro-1H-inden-1-ol; 36643-74-0; 4-06-00-03824 (Beilstein Handbook Reference); AC1L2L5X; AC1Q7AG7; ACMC-1ATT8; ACMC-20aphe; BRN 2042960; CHEBI:16697; CTK4H6942; EINECS 253-146-4; KS-00000MBA; MFCD00003797; NSC31258; SCHEMBL57132

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)

134.17

Topological Polar Surface Area (xlogp)

1.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C9H10O
IUPAC Name: 2,3-dihydro-1H-inden-1-ol
Canonical SMILES: C1CC2=CC=CC=C2C1O
InChI: YIAPLDFPUUJILH-UHFFFAOYSA-N
InChIKey: 1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2

Cross-matching ID

PubChem CID: 22819
ChEBI ID: CHEBI:16697
CAS Number: 6351-10-6
INTEDE ID: DR2001

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Aldo-keto reductase 1C3 (AKR1C3)_{Main DME}	DEGQTXO	AK1C3_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A Publication of Reliable Methods for the Preparation of Organic Compounds: alpha-HYDRINDONE
2	Expression and characterization of four recombinant human dihydrodiol dehydrogenase isoforms: oxidation of trans-7, 8-dihydroxy-7,8-dihydrobenzo[a]pyrene to the activated o-quinone metabolite benzo[a]pyrene-7,8-dione. Biochemistry. 1998 May 12;37(19):6781-90.
3	Inactivation of the anticancer drugs doxorubicin and oracin by aldo-keto reductase (AKR) 1C3. Toxicol Lett. 2008 Sep;181(1):1-6.
4	In vitro metabolism of fenofibric acid by carbonyl reducing enzymes. Chem Biol Interact. 2016 Oct 25;258:153-8.
5	The role of carbonyl reducing enzymes in oxcarbazepine in vitro metabolism in man. Chem Biol Interact. 2014 Sep 5;220:241-7.
6	Instability of C154Y variant of aldo-keto reductase 1C3. Chem Biol Interact. 2017 Oct 1;276:194-202.