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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsPrimary Alcohols
Substituentsalcohol
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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
Pathways
PathwayCategorySMPDB ID
Sulfite oxidase deficiencyDiseaseSMP00532
Sulfate/Sulfite MetabolismMetabolicSMP00041
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9953
Blood Brain Barrier + 0.963
Caco-2 permeable + 0.7733
P-glycoprotein substrate Non-substrate 0.7569
P-glycoprotein inhibitor I Non-inhibitor 0.9191
P-glycoprotein inhibitor II Non-inhibitor 0.9591
Renal organic cation transporter Non-inhibitor 0.918
CYP450 2C9 substrate Non-substrate 0.7897
CYP450 2D6 substrate Non-substrate 0.9117
CYP450 3A4 substrate Non-substrate 0.7558
CYP450 1A2 substrate Non-inhibitor 0.6801
CYP450 2C9 substrate Non-inhibitor 0.9407
CYP450 2D6 substrate Non-inhibitor 0.9583
CYP450 2C19 substrate Non-inhibitor 0.9146
CYP450 3A4 substrate Non-inhibitor 0.9594
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9351
Ames test Non AMES toxic 0.9133
Carcinogenicity Carcinogens 0.6056
Biodegradation Ready biodegradable 0.9558
Rat acute toxicity 1.5381 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8767
hERG inhibition (predictor II) Non-inhibitor 0.9166
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 solubility3.91e+02 g/lALOGPS
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 area20.23ChemAxon
rotatable bond count1ChemAxon
refractivity17.53ChemAxon
polarizability7.23ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC05979
PubChem Compound1031
PubChem Substance46507424
ChEBI28831
ChEMBL
HETPOL
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Lysozyme C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Lysozyme C P61626 Details

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
  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
  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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20