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Identification
NameP-Hydroxybenzaldehyde
Accession NumberDB03560  (EXPT01694)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number123-08-0
WeightAverage: 122.1213
Monoisotopic: 122.036779436
Chemical FormulaC7H6O2
InChI KeyRGHHSNMVTDWUBI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
IUPAC Name
4-hydroxybenzaldehyde
SMILES
OC1=CC=C(C=O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoyl Derivatives
Direct parentBenzoyl Derivatives
Alternative parentsPhenols and Derivatives; Polyamines; Enolates; Enols; Aldehydes
Substituentsphenol derivative; enolate; polyamine; enol; aldehyde
Classification descriptionThis compound belongs to the benzoyl derivatives. These are organic compounds containing an acyl moeity of benzoic acid with the formula (C6H5CO-).
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 + 0.9974
Blood Brain Barrier + 0.8471
Caco-2 permeable + 0.9481
P-glycoprotein substrate Non-substrate 0.8071
P-glycoprotein inhibitor I Non-inhibitor 0.9733
P-glycoprotein inhibitor II Non-inhibitor 0.9834
Renal organic cation transporter Non-inhibitor 0.8807
CYP450 2C9 substrate Non-substrate 0.7895
CYP450 2D6 substrate Non-substrate 0.9182
CYP450 3A4 substrate Non-substrate 0.744
CYP450 1A2 substrate Non-inhibitor 0.7521
CYP450 2C9 substrate Non-inhibitor 0.9852
CYP450 2D6 substrate Non-inhibitor 0.9701
CYP450 2C19 substrate Non-inhibitor 0.9056
CYP450 3A4 substrate Non-inhibitor 0.9155
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9288
Ames test Non AMES toxic 0.9594
Carcinogenicity Non-carcinogens 0.7816
Biodegradation Ready biodegradable 0.8962
Rat acute toxicity 1.8909 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9103
hERG inhibition (predictor II) Non-inhibitor 0.9768
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point117 °CPhysProp
boiling point310 °CPhysProp
water solubility8450 mg/L (at 25 °C)JIN,LJ ET AL. (1998)
logP1.35HANSCH,C ET AL. (1995)
logS-0.96ADME Research, USCD
pKa7.61 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
water solubility9.51e+00 g/lALOGPS
logP1.27ALOGPS
logP1.38ChemAxon
logS-1.1ALOGPS
pKa (strongest acidic)7.32ChemAxon
pKa (strongest basic)-7.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count1ChemAxon
refractivity34.62ChemAxon
polarizability11.98ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Masao Kawamura, Tadaaki Nishi, Kunioki Kato, Hiroshi Mizokami, Tadashi Kanazawa, “Process for producing p-hydroxybenzaldehyde.” U.S. Patent US4195041, issued January, 1968.

US4195041
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00633
PubChem Compound126
PubChem Substance46509028
ChEBI17597
ChEMBL
HETHBA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21