1,3-Propandiol

Identification

Name
1,3-Propandiol
Accession Number
DB02774  (EXPT02534)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-65426
Categories
Not Available
UNII
5965N8W85T
CAS number
Not Available
Weight
Average: 76.0944
Monoisotopic: 76.0524295
Chemical Formula
C3H8O2
InChI Key
YPFDHNVEDLHUCE-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
IUPAC Name
propane-1,3-diol
SMILES
OCCCO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHaloalkane dehalogenaseNot AvailablePseudomonas paucimobilis
UADP-ribosylation factor 1Not AvailableHuman
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

Synthesis Reference

Dietrich Arntz, Norbert Wiegand, "Method for the production of 1,3-propandiol." U.S. Patent US5171898, issued May, 1991.

US5171898
General References
Not Available
External Links
KEGG Compound
C02457
PubChem Compound
10442
PubChem Substance
46508942
ChemSpider
13839553
ChEBI
16109
ChEMBL
CHEMBL379652
HET
PDO
PDB Entries
1d07 / 1iz8 / 1mr3 / 1nai / 1zv9 / 2o2i / 2ymt / 3fnk / 3l8q / 4bcx
show 11 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 Solubility859.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.1ChemAxon
logS1.05ALOGPS
pKa (Strongest Acidic)15.6ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.42 m3·mol-1ChemAxon
Polarizability8.15 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9392
Blood Brain Barrier+0.8021
Caco-2 permeable-0.5053
P-glycoprotein substrateNon-substrate0.7765
P-glycoprotein inhibitor INon-inhibitor0.9345
P-glycoprotein inhibitor IINon-inhibitor0.9308
Renal organic cation transporterNon-inhibitor0.8877
CYP450 2C9 substrateNon-substrate0.8584
CYP450 2D6 substrateNon-substrate0.8753
CYP450 3A4 substrateNon-substrate0.8032
CYP450 1A2 substrateNon-inhibitor0.6856
CYP450 2C9 inhibitorNon-inhibitor0.9298
CYP450 2D6 inhibitorNon-inhibitor0.9553
CYP450 2C19 inhibitorNon-inhibitor0.9226
CYP450 3A4 inhibitorNon-inhibitor0.9505
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9385
Ames testNon AMES toxic0.7066
CarcinogenicityNon-carcinogens0.6187
BiodegradationReady biodegradable0.8591
Rat acute toxicity1.7183 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8656
hERG inhibition (predictor II)Non-inhibitor0.9458
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
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-00lr-2900000000-0e567dbe8fe1b032ef75
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-057i-9000000000-8a78b7d323abef680fac
GC-MS Spectrum - EI-BGC-MSsplash10-057i-9000000000-32874f2605e2fa74ff9d
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Primary alcohols
Alternative Parents
Hydrocarbon derivatives
Substituents
Hydrocarbon derivative / Primary alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
propane-1,3-diols (CHEBI:16109) / a small molecule (CPD-347)

Targets

Kind
Protein
Organism
Pseudomonas paucimobilis
Pharmacological action
Unknown
General Function
Haloalkane dehalogenase activity
Specific Function
Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substr...
Gene Name
linB
Uniprot ID
P51698
Uniprot Name
Haloalkane dehalogenase
Molecular Weight
33107.275 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
Human
Pharmacological action
Unknown
General Function
Receptor signaling protein activity
Specific Function
GTP-binding protein that functions as an allosteric activator of the cholera toxin catalytic subunit, an ADP-ribosyltransferase. Involved in protein trafficking among different compartments. Modula...
Gene Name
ARF1
Uniprot ID
P84077
Uniprot Name
ADP-ribosylation factor 1
Molecular Weight
20696.62 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]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:14