Dihydroetorphine

Identification

Generic Name
Dihydroetorphine
DrugBank Accession Number
DB01450
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
Thumb
Weight
Average: 413.5497
Monoisotopic: 413.256608613
Chemical Formula
C25H35NO4
Synonyms
Not Available
External IDs
  • IDS-ND-025

Pharmacology

Indication

Not Available

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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
1,2-BenzodiazepineThe risk or severity of adverse effects can be increased when Dihydroetorphine is combined with 1,2-Benzodiazepine.
AcetazolamideThe risk or severity of adverse effects can be increased when Acetazolamide is combined with Dihydroetorphine.
AcetophenazineThe risk or severity of hypotension and CNS depression can be increased when Acetophenazine is combined with Dihydroetorphine.
AclidiniumThe risk or severity of adverse effects can be increased when Dihydroetorphine is combined with Aclidinium.
AgomelatineThe risk or severity of adverse effects can be increased when Dihydroetorphine is combined with Agomelatine.
AlfentanilThe risk or severity of adverse effects can be increased when Alfentanil is combined with Dihydroetorphine.
AlimemazineThe risk or severity of hypotension and CNS depression can be increased when Alimemazine is combined with Dihydroetorphine.
AlloinThe therapeutic efficacy of Alloin can be decreased when used in combination with Dihydroetorphine.
AlmotriptanThe risk or severity of adverse effects can be increased when Almotriptan is combined with Dihydroetorphine.
AlosetronThe risk or severity of adverse effects can be increased when Alosetron is combined with Dihydroetorphine.
Interactions
Improve patient outcomes
Build effective decision support tools with the industry’s most comprehensive drug-drug interaction checker.
Learn more
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenanthrenes and derivatives
Sub Class
Not Available
Direct Parent
Phenanthrenes and derivatives
Alternative Parents
Tetralins / Azaspirodecane derivatives / Coumarans / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Tertiary alcohols / Trialkylamines / Oxacyclic compounds
show 4 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azaspirodecane / Coumaran / Dialkyl ether
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
QQX8S479YV
CAS number
14357-76-7
InChI Key
BRTSNYPDACNMIP-FAWZKKEFSA-N
InChI
InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
IUPAC Name
(1S,2R,6S,14R,15R,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-ol
SMILES
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC

References

General References
Not Available
PubChem Compound
107765
PubChem Substance
46507682
ChemSpider
96924
ZINC
ZINC000005843973
Wikipedia
Dihydroetorphine

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 Solubility0.114 mg/mLALOGPS
logP2.98ALOGPS
logP2.66ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.5ChemAxon
pKa (Strongest Basic)11.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.16 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.55 m3·mol-1ChemAxon
Polarizability46.49 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9829
Blood Brain Barrier+0.9712
Caco-2 permeable+0.7053
P-glycoprotein substrateSubstrate0.9173
P-glycoprotein inhibitor IInhibitor0.7031
P-glycoprotein inhibitor IINon-inhibitor0.8397
Renal organic cation transporterNon-inhibitor0.6108
CYP450 2C9 substrateNon-substrate0.8678
CYP450 2D6 substrateSubstrate0.7836
CYP450 3A4 substrateSubstrate0.8022
CYP450 1A2 substrateNon-inhibitor0.9409
CYP450 2C9 inhibitorNon-inhibitor0.8912
CYP450 2D6 inhibitorNon-inhibitor0.6514
CYP450 2C19 inhibitorNon-inhibitor0.8578
CYP450 3A4 inhibitorNon-inhibitor0.8133
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9418
Ames testNon AMES toxic0.7704
CarcinogenicityNon-carcinogens0.9335
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity3.4494 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8552
hERG inhibition (predictor II)Non-inhibitor0.6577
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 on July 31, 2007 13:09 / Updated on June 12, 2020 16:51