NAV

(S)-propane-1,2-diol

Identification

Generic Name
(S)-propane-1,2-diol
DrugBank Accession Number
DB04349
Background

(S)-propane-1,2-diol is a clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 76.0944
Monoisotopic: 76.0524295
Chemical Formula
C3H8O2
Synonyms
  • (S)-1,2-Propanediol
  • (S)-propane-1,2-diol
  • (S)-Propylene glycol
  • S-1,2-Propanediol
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIsocitrate dehydrogenase [NADP]Not AvailableBacillus subtilis (strain 168)
USigma factor SigB regulation protein RsbQNot AvailableBacillus subtilis (strain 168)
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
1,2-diols
Alternative Parents
Secondary alcohols / Primary alcohols / Hydrocarbon derivatives
Substituents
1,2-diol / Aliphatic acyclic compound / Hydrocarbon derivative / Primary alcohol / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
propane-1,2-diol (CHEBI:29002)
Affected organisms
Not Available

Chemical Identifiers

UNII
942194N4TD
CAS number
4254-15-3
InChI Key
DNIAPMSPPWPWGF-VKHMYHEASA-N
InChI
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
IUPAC Name
(2S)-propane-1,2-diol
SMILES
C[C@H](O)CO

References

General References
Not Available
Human Metabolome Database
HMDB0006213
KEGG Compound
C02917
PubChem Compound
439846
PubChem Substance
46508427
ChemSpider
388890
RxNav
1663407
ChEBI
29002
ZINC
ZINC000000895316
PDBe Ligand
PGO
Wikipedia
Propylene_glycol
PDB Entries
1dio / 1ds1 / 1eex / 1egm / 1egv / 1evu / 1ex0 / 1hhy / 1hqs / 1iwp …
show 154 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
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 FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-055g-9000000000-27df50480b6cca9d0e9b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-48caec9618268e1997c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7e3fb0bdfce0f1de63cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-087995a0b5ee477b0b4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6e3e97d8bc14accb0a75
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9c3de30bda1489859d2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c8073e8759fda008b1b1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-104.0336753
predicted
DarkChem Lite v0.1.0
[M-H]-103.9690753
predicted
DarkChem Lite v0.1.0
[M-H]-118.497856
predicted
DeepCCS 1.0 (2019)
[M+H]+105.8237753
predicted
DarkChem Lite v0.1.0
[M+H]+104.5889753
predicted
DarkChem Lite v0.1.0
[M+H]+120.9366
predicted
DeepCCS 1.0 (2019)
[M+Na]+104.0744753
predicted
DarkChem Lite v0.1.0
[M+Na]+104.0508753
predicted
DarkChem Lite v0.1.0
[M+Na]+129.19394
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Isocitrate dehydrogenase [NADP]
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Nad binding
Specific Function
Not Available
Gene Name
icd
Uniprot ID
P39126
Uniprot Name
Isocitrate dehydrogenase [NADP]
Molecular Weight
46417.39 Da
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. [Article]
  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. [Article]
Details2. Sigma factor SigB regulation protein RsbQ
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Positive regulator required for energy stress activation of the sigma-B transcription factor. Could be required for RsbP phosphatase activity.
Gene Name
rsbQ
Uniprot ID
O07015
Uniprot Name
Sigma factor SigB regulation protein RsbQ
Molecular Weight
30019.91 Da
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52