Histidinol

Identification

Name
Histidinol
Accession Number
DB03811  (EXPT01786)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 142.181
Monoisotopic: 142.097488439
Chemical Formula
C6H12N3O
InChI Key
ZQISRDCJNBUVMM-YFKPBYRVSA-O
InChI
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1
IUPAC Name
(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-aminium
SMILES
[H][[email protected]@]([NH3+])(CO)CC1=CN=CN1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHistidinol dehydrogenaseNot AvailableEscherichia coli (strain K12)
UHistidine--tRNA ligaseNot AvailableEscherichia coli (strain K12)
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
6950298
PubChem Substance
46505522
ChemSpider
5323244
ChEBI
57699
HET
HSO
PDB Entries
1h3j / 1kae / 1kmn / 2bkd / 2fpu / 4gyf / 4v8y / 4v8z / 5eq8 / 5vlc

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 Solubility136.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-1.7ChemAxon
logS-0.11ALOGPS
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area76.55 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.48 m3·mol-1ChemAxon
Polarizability15.05 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6285
Blood Brain Barrier+0.8899
Caco-2 permeable-0.6839
P-glycoprotein substrateSubstrate0.5113
P-glycoprotein inhibitor INon-inhibitor0.9834
P-glycoprotein inhibitor IINon-inhibitor0.9794
Renal organic cation transporterNon-inhibitor0.8272
CYP450 2C9 substrateNon-substrate0.8247
CYP450 2D6 substrateNon-substrate0.7897
CYP450 3A4 substrateNon-substrate0.7989
CYP450 1A2 substrateNon-inhibitor0.9151
CYP450 2C9 inhibitorNon-inhibitor0.9103
CYP450 2D6 inhibitorNon-inhibitor0.8565
CYP450 2C19 inhibitorNon-inhibitor0.9227
CYP450 3A4 inhibitorNon-inhibitor0.6696
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8988
Ames testNon AMES toxic0.6979
CarcinogenicityNon-carcinogens0.941
BiodegradationNot ready biodegradable0.6875
Rat acute toxicity2.0680 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9817
hERG inhibition (predictor II)Non-inhibitor0.9076
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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Aralkylamines
Alternative Parents
Imidazoles / Heteroaromatic compounds / 1,2-aminoalcohols / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives / Organic cations
Substituents
Aralkylamine / Azole / Imidazole / Heteroaromatic compound / 1,2-aminoalcohol / Organoheterocyclic compound / Azacycle / Primary amine / Primary alcohol / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
ammonium ion (CHEBI:57699)

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the sequential NAD-dependent oxidations of L-histidinol to L-histidinaldehyde and then to L-histidine.
Gene Name
hisD
Uniprot ID
P06988
Uniprot Name
Histidinol dehydrogenase
Molecular Weight
46109.815 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Histidine-trna ligase activity
Specific Function
Not Available
Gene Name
hisS
Uniprot ID
P60906
Uniprot Name
Histidine--tRNA ligase
Molecular Weight
47029.085 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:19