NAV

(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one

Identification

Generic Name
(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
DrugBank Accession Number
DB07757
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 335.236
Monoisotopic: 334.056842499
Chemical Formula
C17H19BrO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEstrogen receptor betaNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Fluorenes
Sub Class
Not Available
Direct Parent
Fluorenes
Alternative Parents
Indanes / Cyclohexenones / 1-hydroxy-2-unsubstituted benzenoids / Alpha-haloketones / Vinyl bromides / Bromoalkenes / Organobromides / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alpha-haloketone / Aromatic homopolycyclic compound / Bromoalkene / Carbonyl group / Cyclic ketone / Cyclohexenone / Fluorene / Haloalkene / Hydrocarbon derivative
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
11987846
PubChem Substance
99444228
ChemSpider
10160319
BindingDB
50185849
ChEMBL
CHEMBL211614
ZINC
ZINC000016052063
PDBe Ligand
FBR
PDB Entries
2giu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-7295000000-d309102490a66b325000
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-2d2a494f17c7985a752e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-bb1f1ee30a379115ff54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0097000000-20ab32b53d60d4a4cc1f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-cdbdd3ed5ca423357492
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-076u-0590000000-37ab2218cd1f2030e6dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9031000000-1e27254517b5b3c8876e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.31697
predicted
DeepCCS 1.0 (2019)
[M+H]+175.67497
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.76811
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Estrogen receptor beta
Kind
Protein
Organism
Humans
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 m...
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
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. [Article]

Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52