NAV

Drotebanol

Identification

Generic Name
Drotebanol
DrugBank Accession Number
DB01547
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 333.422
Monoisotopic: 333.194008357
Chemical Formula
C19H27NO4
Synonyms
  • Drotebanol
External IDs
  • IDS-ND-018

Pharmacology

Indication

Not Available

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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

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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when Drotebanol is combined with 1,2-Benzodiazepine.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Drotebanol.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Drotebanol.
AgomelatineThe risk or severity of CNS depression can be increased when Drotebanol is combined with Agomelatine.
AlfentanilThe risk or severity of CNS depression can be increased when Alfentanil is combined with Drotebanol.
AlimemazineThe risk or severity of CNS depression can be increased when Alimemazine is combined with Drotebanol.
AlmotriptanThe risk or severity of CNS depression can be increased when Almotriptan is combined with Drotebanol.
AlosetronThe risk or severity of CNS depression can be increased when Alosetron is combined with Drotebanol.
AlprazolamThe risk or severity of CNS depression can be increased when Alprazolam is combined with Drotebanol.
AlverineThe risk or severity of CNS depression can be increased when Drotebanol is combined with Alverine.
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Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
7RS2Q8MCK8
CAS number
3176-03-2
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[7.5.3.0^{1,10}.0^{2,7}]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

References

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

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 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

Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51