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Identification
Name1,3-Butanediol
Accession NumberDB02202  (EXPT00772)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number107-88-0
WeightAverage: 90.121
Monoisotopic: 90.068079564
Chemical FormulaC4H10O2
InChI KeyPUPZLCDOIYMWBV-BYPYZUCNSA-N
InChI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
IUPAC Name
(3S)-butane-1,3-diol
SMILES
C[C@H](O)CCO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassSecondary Alcohols
Direct parentSecondary Alcohols
Alternative parentsPrimary Alcohols; Polyamines
Substituentsprimary alcohol; polyamine
Classification descriptionThis compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
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 + 0.9908
Blood Brain Barrier + 0.9037
Caco-2 permeable + 0.5724
P-glycoprotein substrate Non-substrate 0.6708
P-glycoprotein inhibitor I Non-inhibitor 0.9123
P-glycoprotein inhibitor II Non-inhibitor 0.8958
Renal organic cation transporter Non-inhibitor 0.8868
CYP450 2C9 substrate Non-substrate 0.8073
CYP450 2D6 substrate Non-substrate 0.8439
CYP450 3A4 substrate Non-substrate 0.713
CYP450 1A2 substrate Non-inhibitor 0.5422
CYP450 2C9 substrate Non-inhibitor 0.917
CYP450 2D6 substrate Non-inhibitor 0.9044
CYP450 2C19 substrate Non-inhibitor 0.8806
CYP450 3A4 substrate Non-inhibitor 0.9135
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9078
Ames test Non AMES toxic 0.8505
Carcinogenicity Non-carcinogens 0.639
Biodegradation Ready biodegradable 0.9733
Rat acute toxicity 0.7164 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8909
hERG inhibition (predictor II) Non-inhibitor 0.9171
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point<-50 °CPhysProp
boiling point207.5 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)RIDDICK,JA ET AL. (1986)
pKa15.1 (at 25 °C)RIDDICK,JA ET AL (1986)
Predicted Properties
PropertyValueSource
water solubility7.42e+02 g/lALOGPS
logP-0.59ALOGPS
logP-0.73ChemAxon
logS0.92ALOGPS
pKa (strongest acidic)15.41ChemAxon
pKa (strongest basic)-2.4ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area40.46ChemAxon
rotatable bond count2ChemAxon
refractivity23.84ChemAxon
polarizability9.97ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Akinobu Matsuyama, Yoshinori Kobayashi, “Process for producing optically active 1,3-butanediol.” U.S. Patent US5336619, issued January, 1989.

US5336619
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound446973
PubChem Substance46505398
ChemSpider13837670
HETBU2
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17