Estrane-3,17-dione

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

Similar Structures

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

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Contraindications & Blackbox Warnings

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
USteroid Delta-isomerase	Not Available	Comamonas 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

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

External Links

PubChem Compound: 5288172
PubChem Substance: 46506451
ChemSpider: 4450393
ZINC: ZINC000006067856
PDBe Ligand: ESR

PDB Entries

1ohp

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

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

Property	Value	Source
Water Solubility	0.00879 mg/mL	ALOGPS
logP	3.2	ALOGPS
logP	3.67	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	78.31 m³·mol^-1	ChemAxon
Polarizability	32.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	1.0
Blood Brain Barrier	+	0.9859
Caco-2 permeable	+	0.7921
P-glycoprotein substrate	Non-substrate	0.5328
P-glycoprotein inhibitor I	Inhibitor	0.6417
P-glycoprotein inhibitor II	Non-inhibitor	0.7118
Renal organic cation transporter	Non-inhibitor	0.7061
CYP450 2C9 substrate	Non-substrate	0.7845
CYP450 2D6 substrate	Non-substrate	0.8918
CYP450 3A4 substrate	Substrate	0.6325
CYP450 1A2 substrate	Non-inhibitor	0.8288
CYP450 2C9 inhibitor	Non-inhibitor	0.9175
CYP450 2D6 inhibitor	Non-inhibitor	0.9655
CYP450 2C19 inhibitor	Non-inhibitor	0.924
CYP450 3A4 inhibitor	Non-inhibitor	0.8857
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9572
Ames test	Non AMES toxic	0.9083
Carcinogenicity	Non-carcinogens	0.9146
Biodegradation	Not ready biodegradable	0.9693
Rat acute toxicity	1.8863 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.8315
hERG inhibition (predictor II)	Non-inhibitor	0.6512

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	Not Available