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Identification
Name1,3-Butanediol
Accession NumberDB02202  (EXPT00772)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassSecondary alcohols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • 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+0.9908
Blood Brain Barrier+0.9037
Caco-2 permeable+0.5724
P-glycoprotein substrateNon-substrate0.6708
P-glycoprotein inhibitor INon-inhibitor0.9123
P-glycoprotein inhibitor IINon-inhibitor0.8958
Renal organic cation transporterNon-inhibitor0.8868
CYP450 2C9 substrateNon-substrate0.8073
CYP450 2D6 substrateNon-substrate0.8439
CYP450 3A4 substrateNon-substrate0.713
CYP450 1A2 substrateNon-inhibitor0.5422
CYP450 2C9 substrateNon-inhibitor0.917
CYP450 2D6 substrateNon-inhibitor0.9044
CYP450 2C19 substrateNon-inhibitor0.8806
CYP450 3A4 substrateNon-inhibitor0.9135
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9078
Ames testNon AMES toxic0.8505
CarcinogenicityNon-carcinogens0.639
BiodegradationReady biodegradable0.9733
Rat acute toxicity0.7164 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8909
hERG inhibition (predictor II)Non-inhibitor0.9171
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 Solubility742.0 mg/mLALOGPS
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 Area40.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.84 m3·mol-1ChemAxon
Polarizability9.97 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
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
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