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Identification
Name(5BETA)-PREGNANE-3,20-DIONE
Accession NumberDB07557
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 316.4776
Monoisotopic: 316.240230268
Chemical FormulaC21H32O2
InChI KeyInChIKey=XMRPGKVKISIQBV-XWOJZHJZSA-N
InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
IUPAC Name
(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassSteroids and Steroid Derivatives
SubclassGluco/mineralocorticoids, Progestogins and Derivatives
Direct parentGluco/mineralocorticoids, Progestogins and Derivatives
Alternative parentsKetosteroids; Cyclohexanones; Enolates; Polyamines
Substituents3-keto-steroid; 20-keto-steroid; cyclohexanone; ketone; polyamine; enolate; carbonyl group
Classification descriptionThis compound belongs to the gluco/mineralocorticoids, progestogins and derivatives. These are steroids whose structure is based on an hydroxylated prostane moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9901
Caco-2 permeable + 0.7931
P-glycoprotein substrate Non-substrate 0.5427
P-glycoprotein inhibitor I Inhibitor 0.7728
P-glycoprotein inhibitor II Inhibitor 0.5666
Renal organic cation transporter Non-inhibitor 0.7576
CYP450 2C9 substrate Non-substrate 0.8084
CYP450 2D6 substrate Non-substrate 0.8784
CYP450 3A4 substrate Substrate 0.6958
CYP450 1A2 substrate Non-inhibitor 0.866
CYP450 2C9 substrate Non-inhibitor 0.8701
CYP450 2D6 substrate Non-inhibitor 0.9691
CYP450 2C19 substrate Non-inhibitor 0.8818
CYP450 3A4 substrate Non-inhibitor 0.8767
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9574
Ames test Non AMES toxic 0.9348
Carcinogenicity Non-carcinogens 0.8708
Biodegradation Not ready biodegradable 0.9815
Rat acute toxicity 1.9780 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8602
hERG inhibition (predictor II) Non-inhibitor 0.6267
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.29e-03 g/lALOGPS
logP4.06ALOGPS
logP4.19ChemAxon
logS-5.4ALOGPS
pKa (strongest acidic)19.34ChemAxon
pKa (strongest basic)-7.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area34.14ChemAxon
rotatable bond count1ChemAxon
refractivity91.88ChemAxon
polarizability37.74ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound92745
PubChem Substance99444028
ChemSpider83723
ChEBI30154
ChEMBL
HETCI2
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Nuclear receptor coactivator 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nuclear receptor coactivator 1 Q15788 Details

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

2. Retinoic acid receptor RXR-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Retinoic acid receptor RXR-alpha P19793 Details

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

3. Nuclear receptor subfamily 1 group I member 3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nuclear receptor subfamily 1 group I member 3 Q14994 Details

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

4. 3-oxo-5-beta-steroid 4-dehydrogenase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
3-oxo-5-beta-steroid 4-dehydrogenase P51857 Details

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

Comments
Drug created on September 15, 2010 15:23 / Updated on September 16, 2013 18:06