Identification
Name1,3-Propandiol
Accession NumberDB02774  (EXPT02534)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs NSC-65426
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
CategoriesNot Available
UNII5965N8W85T
CAS numberNot Available
WeightAverage: 76.0944
Monoisotopic: 76.0524295
Chemical FormulaC3H8O2
InChI KeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
IUPAC Name
propane-1,3-diol
SMILES
OCCCO
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Haloalkane dehalogenaseProteinunknownNot AvailablePseudomonas paucimobilisP51698 details
ADP-ribosylation factor 1ProteinunknownNot AvailableHumanP84077 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 Reference

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

US5171898
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 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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-00lr-2900000000-0e567dbe8fe1b032ef75View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - EI-Bsplash10-057i-9000000000-8a78b7d323abef680facView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-057i-9000000000-32874f2605e2fa74ff9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative ParentsHydrocarbon derivatives
SubstituentsHydrocarbon derivative / Primary alcohol / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorspropane-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 substrate specificity since not only monochloroalkanes (C3 to C10) but also dichloroalkanes (> C3), bromoalkanes, and chlorinated aliphatic alcohols were good substrates. Shows almost no activity with 1,2-d...
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. Modulates vesicle budding and uncoating within the Golgi complex. Deactivation induces the redistribution of the entire Golgi complex to the endoplasmic reticulum, suggesting a crucial role in protein traff...
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 August 02, 2017 16:45