Identification
NameHistidinol
Accession NumberDB03811  (EXPT01786)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 142.181
Monoisotopic: 142.097488439
Chemical FormulaC6H12N3O
InChI KeyZQISRDCJNBUVMM-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][C@@]([NH3+])(CO)CC1=CN=CN1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Histidinol dehydrogenaseProteinunknownNot AvailableEscherichia coli (strain K12)P06988 details
Histidine--tRNA ligaseProteinunknownNot AvailableEscherichia coli (strain K12)P60906 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
ClassificationNot classified

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
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
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 June 11, 2017 20:50