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Identification
Name1-Hydroxy-3-Methylbutane
Accession NumberDB02296  (EXPT01910)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 88.1482
Monoisotopic: 88.088815006
Chemical FormulaC5H12O
InChI KeyPHTQWCKDNZKARW-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
IUPAC Name
3-methylbutan-1-ol
SMILES
CC(C)CCO
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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9901
Blood Brain Barrier + 0.9801
Caco-2 permeable + 0.7841
P-glycoprotein substrate Non-substrate 0.706
P-glycoprotein inhibitor I Non-inhibitor 0.9464
P-glycoprotein inhibitor II Non-inhibitor 0.9751
Renal organic cation transporter Non-inhibitor 0.895
CYP450 2C9 substrate Non-substrate 0.7816
CYP450 2D6 substrate Non-substrate 0.8296
CYP450 3A4 substrate Non-substrate 0.6683
CYP450 1A2 substrate Non-inhibitor 0.7957
CYP450 2C9 substrate Non-inhibitor 0.9581
CYP450 2D6 substrate Non-inhibitor 0.9572
CYP450 2C19 substrate Non-inhibitor 0.9398
CYP450 3A4 substrate Non-inhibitor 0.9714
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9721
Ames test Non AMES toxic 0.9336
Carcinogenicity Carcinogens 0.5432
Biodegradation Ready biodegradable 0.9084
Rat acute toxicity 1.7952 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9358
hERG inhibition (predictor II) Non-inhibitor 0.9201
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.80e+01 g/lALOGPS
logP1.33ALOGPS
logP1.09ChemAxon
logS-0.37ALOGPS
pKa (strongest acidic)17.17ChemAxon
pKa (strongest basic)-1.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area20.23ChemAxon
rotatable bond count2ChemAxon
refractivity26.68ChemAxon
polarizability11.03ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound31260
PubChem Substance46508883
ChemSpider29000
ChEBI15837
ChEMBL
HETIP3
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Renin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Renin P00797 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

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