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Identification
Name1,3-Propandiol
Accession NumberDB02774  (EXPT02534)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsPrimary Alcohols
Substituentsalcohol
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9392
Blood Brain Barrier + 0.8021
Caco-2 permeable - 0.5053
P-glycoprotein substrate Non-substrate 0.7765
P-glycoprotein inhibitor I Non-inhibitor 0.9345
P-glycoprotein inhibitor II Non-inhibitor 0.9308
Renal organic cation transporter Non-inhibitor 0.8877
CYP450 2C9 substrate Non-substrate 0.8584
CYP450 2D6 substrate Non-substrate 0.8753
CYP450 3A4 substrate Non-substrate 0.8032
CYP450 1A2 substrate Non-inhibitor 0.6856
CYP450 2C9 substrate Non-inhibitor 0.9298
CYP450 2D6 substrate Non-inhibitor 0.9553
CYP450 2C19 substrate Non-inhibitor 0.9226
CYP450 3A4 substrate Non-inhibitor 0.9505
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9385
Ames test Non AMES toxic 0.7066
Carcinogenicity Non-carcinogens 0.6187
Biodegradation Ready biodegradable 0.8591
Rat acute toxicity 1.7183 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8656
hERG inhibition (predictor II) Non-inhibitor 0.9458
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility859.0ALOGPS
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
Spectra
SpectraGC-MS
References
Synthesis Reference

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

US5171898
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10442
PubChem Substance46508942
ChEBI16109
ChEMBL
HETPDO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. ADP-ribosylation factor 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
ADP-ribosylation factor 1 P84077 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. 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

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19