Identification

Generic Name
Estrane-3,17-dione
DrugBank Accession Number
DB04693
Background

Estrane-3,17-dione is a potent inhibitor of isomerase.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 274.3978
Monoisotopic: 274.193280076
Chemical Formula
C18H26O2
Synonyms
  • (5alpha)-Estrane-3,17-dione
  • Estrane-3,17-dione
External IDs
  • J2.346.560D

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USteroid Delta-isomeraseNot AvailableComamonas testosteroni
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrogens and derivatives
Alternative Parents
3-oxo-5-alpha-steroids / 17-oxosteroids / Cyclic ketones / Organic oxides / Hydrocarbon derivatives
Substituents
17-oxosteroid / 3-oxo-5-alpha-steroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Carbonyl group / Cyclic ketone / Estrogen-skeleton / Hydrocarbon derivative / Ketone / Organic oxide
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M6NR2239PB
CAS number
5696-58-2
InChI Key
CRDKSBHJIGNEOH-IMRIKWHGSA-N
InChI
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
IUPAC Name
(3aS,3bR,5aS,9aS,9bR,11aS)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H]

References

General References
Not Available
PubChem Compound
5288172
PubChem Substance
46506451
ChemSpider
4450393
ZINC
ZINC000006067856
PDBe Ligand
ESR
PDB Entries
1ohp

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 Solubility0.00879 mg/mLALOGPS
logP3.2ALOGPS
logP3.67ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity78.31 m3·mol-1ChemAxon
Polarizability32.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9859
Caco-2 permeable+0.7921
P-glycoprotein substrateNon-substrate0.5328
P-glycoprotein inhibitor IInhibitor0.6417
P-glycoprotein inhibitor IINon-inhibitor0.7118
Renal organic cation transporterNon-inhibitor0.7061
CYP450 2C9 substrateNon-substrate0.7845
CYP450 2D6 substrateNon-substrate0.8918
CYP450 3A4 substrateSubstrate0.6325
CYP450 1A2 substrateNon-inhibitor0.8288
CYP450 2C9 inhibitorNon-inhibitor0.9175
CYP450 2D6 inhibitorNon-inhibitor0.9655
CYP450 2C19 inhibitorNon-inhibitor0.924
CYP450 3A4 inhibitorNon-inhibitor0.8857
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9572
Ames testNon AMES toxic0.9083
CarcinogenicityNon-carcinogens0.9146
BiodegradationNot ready biodegradable0.9693
Rat acute toxicity1.8863 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8315
hERG inhibition (predictor II)Non-inhibitor0.6512
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Comamonas testosteroni
Pharmacological action
Unknown
General Function
Steroid delta-isomerase activity
Specific Function
Not Available
Gene Name
ksi
Uniprot ID
P00947
Uniprot Name
Steroid Delta-isomerase
Molecular Weight
13398.04 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52