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Identification
Name1,2-Propanediol
Accession NumberDB01839  (EXPT02572)
TypeSmall Molecule
GroupsExperimental
Description

A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations. [PubChem]

Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number57-55-6
WeightAverage: 76.0944
Monoisotopic: 76.0524295
Chemical FormulaC3H8O2
InChI KeyInChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
IUPAC Name
propane-1,2-diol
SMILES
CC(O)CO
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassPolyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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+0.9832
Blood Brain Barrier+0.7184
Caco-2 permeable-0.6594
P-glycoprotein substrateNon-substrate0.7162
P-glycoprotein inhibitor INon-inhibitor0.9157
P-glycoprotein inhibitor IINon-inhibitor0.944
Renal organic cation transporterNon-inhibitor0.9401
CYP450 2C9 substrateNon-substrate0.832
CYP450 2D6 substrateNon-substrate0.8739
CYP450 3A4 substrateNon-substrate0.7434
CYP450 1A2 substrateNon-inhibitor0.7858
CYP450 2C9 inhibitorNon-inhibitor0.9388
CYP450 2D6 inhibitorNon-inhibitor0.9526
CYP450 2C19 inhibitorNon-inhibitor0.8969
CYP450 3A4 inhibitorNon-inhibitor0.9599
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.958
Ames testNon AMES toxic0.9132
CarcinogenicityCarcinogens 0.5
BiodegradationReady biodegradable0.9505
Rat acute toxicity0.6112 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9568
hERG inhibition (predictor II)Non-inhibitor0.9008
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 Properties
PropertyValueSource
melting point-60 °CPhysProp
boiling point187.6 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP-0.92HANSCH,C ET AL. (1995)
pKa14.9SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility952.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.79ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)14.47ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.97 m3·mol-1ChemAxon
Polarizability8.01 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)splash10-1z00000000-d90655d5a614c4ddf998View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-5z00000000-ab4a1ff05d1275711170View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-z000000000-6c96c59f8ba2e0e5353eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-z100000000-ae07e4049d24341335ecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-z200000000-f455f8f0f79f9970711aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-z000000000-c5bf57086deb14e12495View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-z000000000-6d2345a66e2cf8d2d379View in MoNA
MSMass Spectrum (Electron Ionization)splash10-z000000000-cbc512db1a4c5510015eView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
References
Synthesis Reference

Rudolf Huettinger, Ulrich Holtschmidt, “Polyoxyalkylene ethers of glycerin or 1,2-propanediol, esterified with fatty acid and/or isostearic acid, their synthesis and use as thickening or solubilizing agents.” U.S. Patent US4614622, issued June, 1968.

US4614622
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

1. Coagulation factor XIII A chain

Kind: Protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor XIII A chain P00488 Details

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
  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

2. Haloalkane dehalogenase

Kind: Protein

Organism: Pseudomonas paucimobilis

Pharmacological action: unknown

Components

Name UniProt ID Details
Haloalkane dehalogenase P51698 Details

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
  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

3. Clavaminate synthase 1

Kind: Protein

Organism: Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)

Pharmacological action: unknown

Components

Name UniProt ID Details
Clavaminate synthase 1 Q05581 Details

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
  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

4. Lactaldehyde reductase

Kind: Protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Lactaldehyde reductase P0A9S1 Details

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
  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

5. B12-independent glycerol dehydratase

Kind: Protein

Organism: Clostridium butyricum

Pharmacological action: unknown

Components

Name UniProt ID Details
B12-independent glycerol dehydratase Q8GEZ8 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16