NAV

Heptane-1,2,3-Triol

Identification

Generic Name
Heptane-1,2,3-Triol
DrugBank Accession Number
DB04079
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 148.2001
Monoisotopic: 148.109944378
Chemical Formula
C7H16O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URhodopsinNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Aliphatic acyclic compound / Fatty alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Polyol / Primary alcohol / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
heptane-1,2,3-triol (CHEBI:43208)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][C@@](O)(CO)[C@]([H])(O)CCCC

References

General References
Not Available
PubChem Compound
444397
PubChem Substance
46506422
ChemSpider
392340
ChEBI
43208
ZINC
ZINC000002043148
PDBe Ligand
HTO
PDB Entries
1ay2 / 1hzx / 1kmo / 1l9b / 1l9h / 1lgh / 1rg5 / 1rp0 / 1rzh / 1u19 …
show 63 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-01p9-9000000000-390ae15bda43b943d7a3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-9700000000-7bac4aca721724d9a10c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mk-4900000000-d7ee6307e50ba03be128
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9200000000-5f3a6c67916635c50684
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-2b11c527f1cf7cfaff27
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-3fb552dc9604a9713497
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-7055390b648f887dd722
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.60428
predicted
DeepCCS 1.0 (2019)
[M+H]+134.6585
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.70155
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Rhodopsin
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]
Details2. Fimbrial protein
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. [Article]
  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. [Article]
Details3. Fe(3+) dicitrate transport protein FecA
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52