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Identification
NameHeptane-1,2,3-Triol
Accession NumberDB04079  (EXPT01791)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 148.2001
Monoisotopic: 148.109944378
Chemical FormulaC7H16O3
InChI KeyInChIKey=HXYCHJFUBNTKQR-BQBZGAKWSA-N
InChI
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m0/s1
IUPAC Name
(2S,3S)-heptane-1,2,3-triol
SMILES
CCCC[[email protected]](O)[C@@H](O)CO
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 conformational change leading to G-protein activation and release of all-trans retinal.
Gene Name:
RHO
Uniprot ID:
P08100
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
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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24