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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 134.17
Logarithm of the Partition Coefficient (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
InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
InChIKey
YIAPLDFPUUJILH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22819
ChEBI ID
CHEMBL16697
CAS Number
6351-10-6
INTEDE ID
DR2001
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Biotransformations [2]
Aldo-keto reductase family 1 member C4 (AKR1C4) OTW2MMOF AK1C4_HUMAN Biotransformations [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.
2 Role of human aldo-keto-reductase AKR1B10 in the protection against toxic aldehydes. Chem Biol Interact. 2009 Mar 16;178(1-3):145-50.
3 Expression and kinetic properties of a recombinant 3 alpha-hydroxysteroid/dihydrodiol dehydrogenase isoenzyme of human liver. J Biochem. 1995 Aug;118(2):285-90.