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Identification
Name(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
Accession NumberDB07757
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 335.236
Monoisotopic: 334.056842499
Chemical FormulaC17H19BrO2
InChI KeyInChIKey=FTEBGBCQCYMDPH-KRWDZBQOSA-N
InChI
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
IUPAC Name
(9aS)-4-bromo-9a-butyl-7-hydroxy-2,3,9,9a-tetrahydro-1H-fluoren-3-one
SMILES
CCCC[C@]12CC3=CC(O)=CC=C3C1=C(Br)C(=O)CC2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • Indane
  • Cyclic ketone
  • Ketone
  • Bromoalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl bromide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9287
Caco-2 permeable+0.7507
P-glycoprotein substrateSubstrate0.7203
P-glycoprotein inhibitor INon-inhibitor0.7791
P-glycoprotein inhibitor IINon-inhibitor0.77
Renal organic cation transporterNon-inhibitor0.7205
CYP450 2C9 substrateNon-substrate0.7832
CYP450 2D6 substrateNon-substrate0.8812
CYP450 3A4 substrateSubstrate0.7093
CYP450 1A2 substrateInhibitor0.599
CYP450 2C9 inhibitorInhibitor0.5304
CYP450 2D6 inhibitorNon-inhibitor0.8392
CYP450 2C19 inhibitorInhibitor0.6207
CYP450 3A4 inhibitorNon-inhibitor0.6267
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7781
Ames testNon AMES toxic0.8342
CarcinogenicityNon-carcinogens0.9054
BiodegradationNot ready biodegradable0.9953
Rat acute toxicity2.1719 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7106
hERG inhibition (predictor II)Non-inhibitor0.6242
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00706 mg/mLALOGPS
logP5.1ALOGPS
logP4.78ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.77 m3·mol-1ChemAxon
Polarizability32.77 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560). Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA-binding by...
Gene Name:
ESR2
Uniprot ID:
Q92731
Molecular Weight:
59215.765 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:25 / Updated on August 17, 2016 12:24