(S)-butane-1,3-diol

Identification

Name
(S)-butane-1,3-diol
Accession Number
DB02202  (EXPT00772)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (S)-(+)-Butane-1,3-diol
Categories
Not Available
UNII
Not Available
CAS number
24621-61-2
Weight
Average: 90.121
Monoisotopic: 90.068079564
Chemical Formula
C4H10O2
InChI Key
PUPZLCDOIYMWBV-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not 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 References
Not Available
External Links
PubChem Compound
446973
PubChem Substance
46505398
ChemSpider
394191
ChEBI
52688
ChEMBL
CHEMBL1231501
HET
BU2
PDB Entries
1lol / 2rfm / 3i4z / 3kaz / 3t2z / 4mly / 4ttr / 4w50 / 5eky / 5i3t
show 2 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)<-50 °CPhysProp
boiling point (°C)207.5 °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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.917
CYP450 2D6 inhibitorNon-inhibitor0.9044
CYP450 2C19 inhibitorNon-inhibitor0.8806
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Secondary alcohols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Secondary alcohol / Hydrocarbon derivative / Primary alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
butane-1,3-diol (CHEBI:52688)

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:15