NAV

Hydromorphinol

Identification

Generic Name
Hydromorphinol
DrugBank Accession Number
DB01512
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 303.3529
Monoisotopic: 303.147058165
Chemical Formula
C17H21NO4
Synonyms
  • Hydromorphinol
External IDs
  • IDS-NH-003
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Not Available
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 / Coumarans / 1-hydroxy-2-unsubstituted benzenoids / Alkyl aryl ethers / Aralkylamines / Piperidines / Tertiary alcohols / Trialkylamines / Secondary alcohols / 1,2-aminoalcohols
show 6 more
Substituents
1,2-aminoalcohol / 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Coumaran / Cyclic alcohol
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1O00P9X5C1
CAS number
2183-56-4
InChI Key
AABLHGPVOULICI-BRJGLHKUSA-N
InChI
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1
IUPAC Name
(1S,5R,13R,14S,17S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol
SMILES
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CC[C@@H]2O

References

General References
Not Available
PubChem Compound
5463858
PubChem Substance
46508311
ChemSpider
4576407
ChEMBL
CHEMBL1951706
ZINC
ZINC000004216508
Wikipedia
Hydromorphinol

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 Solubility20.6 mg/mLALOGPS
logP0.53ALOGPS
logP0.2Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.17Chemaxon
pKa (Strongest Basic)8.89Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area73.16 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity80.46 m3·mol-1Chemaxon
Polarizability31.42 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9895
Blood Brain Barrier+0.9587
Caco-2 permeable+0.789
P-glycoprotein substrateSubstrate0.9007
P-glycoprotein inhibitor INon-inhibitor0.8874
P-glycoprotein inhibitor IINon-inhibitor0.9839
Renal organic cation transporterNon-inhibitor0.5393
CYP450 2C9 substrateNon-substrate0.8081
CYP450 2D6 substrateSubstrate0.8209
CYP450 3A4 substrateSubstrate0.7399
CYP450 1A2 substrateNon-inhibitor0.89
CYP450 2C9 inhibitorNon-inhibitor0.9465
CYP450 2D6 inhibitorNon-inhibitor0.766
CYP450 2C19 inhibitorNon-inhibitor0.8025
CYP450 3A4 inhibitorNon-inhibitor0.9457
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9767
Ames testNon AMES toxic0.6883
CarcinogenicityNon-carcinogens0.9643
BiodegradationNot ready biodegradable0.9827
Rat acute toxicity2.9406 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8882
hERG inhibition (predictor II)Non-inhibitor0.9255
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-MSsplash10-004u-9050000000-646cc3aa4a77fbac2409
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-856cdf69d06733a09db3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-f3e6bccc08f93666cd5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0092000000-ac62355d44efa73a1283
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-ece8b2d9696e97303440
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0091000000-4965e935d2957f499e94
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0039000000-44bc9dd7f56ed537310d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.1613035
predicted
DarkChem Lite v0.1.0
[M-H]-174.86589
predicted
DeepCCS 1.0 (2019)
[M+H]+171.1409035
predicted
DarkChem Lite v0.1.0
[M+H]+177.22389
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.2535035
predicted
DarkChem Lite v0.1.0
[M+Na]+184.99973
predicted
DeepCCS 1.0 (2019)

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