Drotebanol

Identification

Name
Drotebanol
Accession Number
DB01547
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
IDS-ND-018
Categories
UNII
7RS2Q8MCK8
CAS number
3176-03-2
Weight
Average: 333.422
Monoisotopic: 333.194008357
Chemical Formula
C19H27NO4
InChI Key
LCAHPIFLPICNRW-SVYNMNNPSA-N
InChI
InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1
IUPAC Name
(1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene-10,13-diol
SMILES
[H][C@]12CC3=C(C(OC)=C(OC)C=C3)[C@@]3(CCN1C)C[C@H](O)CC[C@@]23O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of adverse effects can be increased when Drotebanol is combined with 2,5-Dimethoxy-4-ethylthioamphetamine.
3,4-MethylenedioxyamphetamineThe risk or severity of adverse effects can be increased when 3,4-Methylenedioxyamphetamine is combined with Drotebanol.
4-Bromo-2,5-dimethoxyamphetamineThe risk or severity of adverse effects can be increased when 4-Bromo-2,5-dimethoxyamphetamine is combined with Drotebanol.
4-MethoxyamphetamineThe risk or severity of adverse effects can be increased when 4-Methoxyamphetamine is combined with Drotebanol.
5-methoxy-N,N-dimethyltryptamineThe risk or severity of adverse effects can be increased when Drotebanol is combined with 5-methoxy-N,N-dimethyltryptamine.
7-NitroindazoleThe risk or severity of adverse effects can be increased when Drotebanol is combined with 7-Nitroindazole.
AcepromazineThe risk or severity of adverse effects can be increased when Drotebanol is combined with Acepromazine.
AceprometazineThe risk or severity of adverse effects can be increased when Drotebanol is combined with Aceprometazine.
AcetazolamideThe risk or severity of adverse effects can be increased when Acetazolamide is combined with Drotebanol.
AcetophenazineThe risk or severity of adverse effects can be increased when Acetophenazine is combined with Drotebanol.
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D01496
PubChem Compound
6916258
PubChem Substance
46508971
ChemSpider
16736125
ChEBI
31951
ChEMBL
CHEMBL3989452
Wikipedia
Drotebanol

Clinical Trials

Clinical Trials
Not Available

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 Solubility2.15 mg/mLALOGPS
logP1.61ALOGPS
logP1.02ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.64ChemAxon
pKa (Strongest Basic)8.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.16 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.99 m3·mol-1ChemAxon
Polarizability36.19 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9595
Blood Brain Barrier+0.9381
Caco-2 permeable+0.7603
P-glycoprotein substrateSubstrate0.9255
P-glycoprotein inhibitor IInhibitor0.7512
P-glycoprotein inhibitor IINon-inhibitor0.8049
Renal organic cation transporterNon-inhibitor0.6121
CYP450 2C9 substrateNon-substrate0.8035
CYP450 2D6 substrateSubstrate0.5891
CYP450 3A4 substrateSubstrate0.8261
CYP450 1A2 substrateNon-inhibitor0.7566
CYP450 2C9 inhibitorNon-inhibitor0.8929
CYP450 2D6 inhibitorInhibitor0.565
CYP450 2C19 inhibitorNon-inhibitor0.8204
CYP450 3A4 inhibitorNon-inhibitor0.8353
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9743
Ames testNon AMES toxic0.8598
CarcinogenicityNon-carcinogens0.9544
BiodegradationNot ready biodegradable0.9837
Rat acute toxicity2.9617 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9108
hERG inhibition (predictor II)Inhibitor0.5102
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

Taxonomy

Classification
Not classified

Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:02