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p-Heptylphenol

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Overview

Structure
DrugBank ID
DB03941
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
p-Heptylphenol
DrugBank Accession Number
DB03941
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 192.2973
Monoisotopic: 192.151415262
Chemical Formula
C13H20O
Synonyms
  • 4-Heptylphenol
  • 4-n-Heptylphenol
  • p-Hydroxyheptylbenzene
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
1-hydroxy-2-unsubstituted benzenoids
Direct Parent
1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Benzene and substituted derivatives / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols (CHEBI:34438)
Affected organisms
Not Available

Chemical Identifiers

UNII
I743Z35DVB
CAS number
1987-50-4
InChI Key
KNDDEFBFJLKPFE-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
IUPAC Name
4-heptylphenol
SMILES
CCCCCCCC1=CC=C(O)C=C1

References

General References
Not Available
KEGG Compound
C14698
PubChem Compound
16143
PubChem Substance
46508554
ChemSpider
15327
ChEBI
34438
ChEMBL
CHEMBL149752
ZINC
ZINC000002012798
PDBe Ligand
EPT
PDB Entries
1ahz

Clinical Trials

Clinical Trials
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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 Solubility0.0114 mg/mLALOGPS
logP5.01ALOGPS
logP4.85Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.31Chemaxon
pKa (Strongest Basic)-5.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity60.69 m3·mol-1Chemaxon
Polarizability24.33 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.916
Caco-2 permeable+0.8689
P-glycoprotein substrateNon-substrate0.5544
P-glycoprotein inhibitor INon-inhibitor0.956
P-glycoprotein inhibitor IINon-inhibitor0.9
Renal organic cation transporterNon-inhibitor0.8177
CYP450 2C9 substrateNon-substrate0.7566
CYP450 2D6 substrateNon-substrate0.804
CYP450 3A4 substrateNon-substrate0.6319
CYP450 1A2 substrateInhibitor0.6205
CYP450 2C9 inhibitorNon-inhibitor0.8374
CYP450 2D6 inhibitorNon-inhibitor0.8981
CYP450 2C19 inhibitorNon-inhibitor0.749
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6925
Ames testNon AMES toxic0.9637
CarcinogenicityNon-carcinogens0.7809
BiodegradationNot ready biodegradable0.6972
Rat acute toxicity2.1654 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5413
hERG inhibition (predictor II)Non-inhibitor0.7265
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9100000000-fd564ace7cf3cc10bbaa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-f36b215fbd48e6910d0a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-02c39180a6985e10b626
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-6ec2cfde1e1d7129482f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9700000000-b8e229a107b939c5e13f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gi3-5900000000-c58462de0223ee5361b6
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]-158.4982647
predicted
DarkChem Lite v0.1.0
[M-H]-158.9668647
predicted
DarkChem Lite v0.1.0
[M-H]-149.85304
predicted
DeepCCS 1.0 (2019)
[M+H]+159.4711647
predicted
DarkChem Lite v0.1.0
[M+H]+160.1615647
predicted
DarkChem Lite v0.1.0
[M+H]+153.87573
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.4298647
predicted
DarkChem Lite v0.1.0
[M+Na]+159.4748647
predicted
DarkChem Lite v0.1.0
[M+Na]+163.40904
predicted
DeepCCS 1.0 (2019)

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