Cyprenorphine
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Cyprenorphine
- DrugBank Accession Number
- DB01480
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
- Weight
- Average: 423.553
Monoisotopic: 423.240958547 - Chemical Formula
- C26H33NO4
- Synonyms
- Cyprenorphine
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
- Kingdom
- Organic compounds
- Super Class
- Alkaloids and derivatives
- Class
- Morphinans
- Sub Class
- Not Available
- Direct Parent
- Morphinans
- Alternative Parents
- Phenanthrenes and derivatives / Tetralins / Azaspirodecane derivatives / Coumarans / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Tertiary alcohols / Trialkylamines show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azaspirodecane / Benzenoid / Coumaran show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1P6HEG5ZHS
- CAS number
- 4406-22-8
- InChI Key
- VSKIOMHXEUHYSI-KNLIIKEYSA-N
- InChI
- InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
- IUPAC Name
- (1R,2R,6S,14R,15R,19R)-3-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11,16-tetraen-11-ol
- SMILES
- [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@@]11C[C@]([H])(C(C)(C)O)[C@]2(OC)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 20054882
- PubChem Substance
- 46506801
- ChemSpider
- 16735758
- ChEMBL
- CHEMBL2110789
- ZINC
- ZINC000004215495
- Wikipedia
- Cyprenorphine
Clinical Trials
- Clinical Trials
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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 0.0582 mg/mL ALOGPS logP 3.33 ALOGPS logP 2.13 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 10.35 Chemaxon pKa (Strongest Basic) 9.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.16 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 119.33 m3·mol-1 Chemaxon Polarizability 46.88 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9784 Blood Brain Barrier + 0.9382 Caco-2 permeable + 0.7004 P-glycoprotein substrate Substrate 0.9146 P-glycoprotein inhibitor I Inhibitor 0.5744 P-glycoprotein inhibitor II Inhibitor 0.5786 Renal organic cation transporter Inhibitor 0.5456 CYP450 2C9 substrate Non-substrate 0.8333 CYP450 2D6 substrate Substrate 0.8265 CYP450 3A4 substrate Substrate 0.7756 CYP450 1A2 substrate Non-inhibitor 0.8816 CYP450 2C9 inhibitor Non-inhibitor 0.8585 CYP450 2D6 inhibitor Non-inhibitor 0.6282 CYP450 2C19 inhibitor Non-inhibitor 0.7855 CYP450 3A4 inhibitor Non-inhibitor 0.7875 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8723 Ames test Non AMES toxic 0.7498 Carcinogenicity Non-carcinogens 0.9437 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 3.0389 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8131 hERG inhibition (predictor II) Non-inhibitor 0.6056
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9004000000-9c9c231647dada88a10d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-faa1d2e794a616550b04 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-a051fd0ea7937538fb1e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-e7ba1a885a059a2581d1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-3af361ccd0f07560e975 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-0009500000-19b05f07bc2d9fd8153b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0002900000-ca4ae641177d42f8fdf5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 210.4763 predictedDeepCCS 1.0 (2019) [M+H]+ 212.3717 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.22026 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51