Hydromorphinol

Identification

Name
Hydromorphinol
Accession Number
DB01512
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
IDS-NH-003
Categories
Not Available
UNII
1O00P9X5C1
CAS number
2183-56-4
Weight
Average: 303.3529
Monoisotopic: 303.147058165
Chemical Formula
C17H21NO4
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[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5463858
PubChem Substance
46508311
ChemSpider
4576407
ChEMBL
CHEMBL1951706
Wikipedia
Hydromorphinol

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 Solubility20.6 mg/mLALOGPS
logP0.53ALOGPS
logP0.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)7.44ChemAxon
pKa (Strongest Basic)11.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.16 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.46 m3·mol-1ChemAxon
Polarizability31.43 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-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

Taxonomy

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
Phenanthrene / Tetralin / Coumaran / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aralkylamine / Piperidine / Cyclic alcohol / Tertiary alcohol / 1,2-aminoalcohol
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

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