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Identification
Name1-Proponol
Accession NumberDB03175  (EXPT02630)
TypeSmall Molecule
GroupsExperimental
Description

A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate. [PubChem]

Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII96F264O9SV
CAS number71-23-8
WeightAverage: 60.095
Monoisotopic: 60.057514878
Chemical FormulaC3H8O
InChI KeyInChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
IUPAC Name
propan-1-ol
SMILES
CCCO
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassPrimary alcohols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
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
Pathways
PathwayCategorySMPDB ID
Sulfate/Sulfite MetabolismMetabolicSMP00041
Sulfite oxidase deficiencyDiseaseSMP00532
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.963
Caco-2 permeable+0.7733
P-glycoprotein substrateNon-substrate0.7569
P-glycoprotein inhibitor INon-inhibitor0.9191
P-glycoprotein inhibitor IINon-inhibitor0.9591
Renal organic cation transporterNon-inhibitor0.918
CYP450 2C9 substrateNon-substrate0.7897
CYP450 2D6 substrateNon-substrate0.9117
CYP450 3A4 substrateNon-substrate0.7558
CYP450 1A2 substrateNon-inhibitor0.6801
CYP450 2C9 inhibitorNon-inhibitor0.9407
CYP450 2D6 inhibitorNon-inhibitor0.9583
CYP450 2C19 inhibitorNon-inhibitor0.9146
CYP450 3A4 inhibitorNon-inhibitor0.9594
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9351
Ames testNon AMES toxic0.9133
CarcinogenicityCarcinogens 0.6056
BiodegradationReady biodegradable0.9558
Rat acute toxicity1.5381 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8767
hERG inhibition (predictor II)Non-inhibitor0.9166
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-126.1 °CPhysProp
boiling point97.2 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)RIDDICK,JA ET AL. (1986)
logP0.25HANSCH,C ET AL. (1995)
pKa16.1SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility391.0 mg/mLALOGPS
logP0.21ALOGPS
logP0.36ChemAxon
logS0.81ALOGPS
pKa (Strongest Acidic)16.85ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.53 m3·mol-1ChemAxon
Polarizability7.23 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-8e60a750ac016bf5f9f7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-17658e49fed270452ed4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03dl-9000000000-10c2ef6f2c375973e1a9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-001i-9000000000-b16d56b3c4fc95e00c56View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-001i-9000000000-16b5a3548bcbe12e38bbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-001i-9000000000-6013791cdd19a27be85cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9000000000-06ef5e8e7805851d0737View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-03159cae015c86b655e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-db45d3e7d2ae1653f76eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-9517aa42fced76eff1d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f78c10cac4b60ad41988View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb6c8a2550ff427023d8View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-cdf3b05a292d7d658a6fView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Lysozyme activity
Specific Function:
Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
Gene Name:
LYZ
Uniprot ID:
P61626
Molecular Weight:
16536.885 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. [PubMed:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20