Heptane-1,2,3-Triol

Identification

Name
Heptane-1,2,3-Triol
Accession Number
DB04079  (EXPT01791)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 148.2001
Monoisotopic: 148.109944378
Chemical Formula
C7H16O3
InChI Key
HXYCHJFUBNTKQR-RNFRBKRXSA-N
InChI
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1
IUPAC Name
(2R,3R)-heptane-1,2,3-triol
SMILES
[H][[email protected]@](O)(CO)[[email protected]]([H])(O)CCCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URhodopsinNot AvailableHuman
UFimbrial proteinNot AvailableNeisseria gonorrhoeae
UFe(3+) dicitrate transport protein FecANot 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
444397
PubChem Substance
46506422
ChemSpider
392340
ChEBI
43208
HET
HTO
PDB Entries
1ay2 / 1hzx / 1kmo / 1l9b / 1l9h / 1lgh / 1rg5 / 1rp0 / 1rzh / 1u19
show 47 more

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 Solubility210.0 mg/mLALOGPS
logP-0.26ALOGPS
logP-0.011ChemAxon
logS0.15ALOGPS
pKa (Strongest Acidic)13.34ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.66 m3·mol-1ChemAxon
Polarizability16.74 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9856
Blood Brain Barrier-0.5229
Caco-2 permeable-0.6046
P-glycoprotein substrateSubstrate0.5508
P-glycoprotein inhibitor INon-inhibitor0.9155
P-glycoprotein inhibitor IINon-inhibitor0.8834
Renal organic cation transporterNon-inhibitor0.9207
CYP450 2C9 substrateNon-substrate0.8396
CYP450 2D6 substrateNon-substrate0.8271
CYP450 3A4 substrateNon-substrate0.6882
CYP450 1A2 substrateNon-inhibitor0.5878
CYP450 2C9 inhibitorNon-inhibitor0.8118
CYP450 2D6 inhibitorNon-inhibitor0.8243
CYP450 2C19 inhibitorNon-inhibitor0.8451
CYP450 3A4 inhibitorNon-inhibitor0.9322
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.913
Ames testNon AMES toxic0.9198
CarcinogenicityNon-carcinogens0.7479
BiodegradationReady biodegradable0.9076
Rat acute toxicity0.6152 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9401
hERG inhibition (predictor II)Non-inhibitor0.759
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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Secondary alcohols / Polyols / Primary alcohols / Hydrocarbon derivatives
Substituents
Fatty alcohol / Secondary alcohol / Polyol / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
heptane-1,2,3-triol (CHEBI:43208)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Photoreceptor activity
Specific Function
Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a ...
Gene Name
RHO
Uniprot ID
P08100
Uniprot Name
Rhodopsin
Molecular Weight
38892.335 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Neisseria gonorrhoeae
Pharmacological action
Unknown
General Function
Not Available
Specific Function
This protein is the predominant Neisseria surface antigen, which allows adhesion of the bacterium to various host cells.
Gene Name
pilE1
Uniprot ID
P02974
Uniprot Name
Fimbrial protein
Molecular Weight
17944.29 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
Receptor activity
Specific Function
FecA is the outer membrane receptor protein in the Fe(3+) dicitrate transport system.
Gene Name
fecA
Uniprot ID
P13036
Uniprot Name
Fe(3+) dicitrate transport protein FecA
Molecular Weight
85321.005 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 15:23