NAV

1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL

Identification

Generic Name
1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
DrugBank Accession Number
DB07119
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 270.71
Monoisotopic: 270.044757303
Chemical Formula
C16H11ClO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNuclear receptor coactivator 1Not AvailableHumans
UEstrogen receptor betaNot AvailableHumans
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

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 phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Phenylnaphthalenes
Direct Parent
Phenylnaphthalenes
Alternative Parents
Naphthols and derivatives / Chloronaphthalenes / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-naphthol / Aromatic homopolycyclic compound / Aryl chloride / Aryl halide / Chloronaphthalene / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organochloride
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YHEHVRSGKUYDON-UHFFFAOYSA-N
InChI
InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
IUPAC Name
1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILES
OC1=CC=C(C=C1)C1=CC=C2C(C=CC(O)=C2Cl)=C1

References

General References
Not Available
PubChem Compound
6102690
PubChem Substance
99443590
ChemSpider
4810212
BindingDB
50168323
ChEMBL
CHEMBL364092
ZINC
ZINC000013645009
PDBe Ligand
4NA
PDB Entries
1yy4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0063 mg/mLALOGPS
logP4.35ALOGPS
logP4.61Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.78Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity76.41 m3·mol-1Chemaxon
Polarizability28.32 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8374
Caco-2 permeable+0.8428
P-glycoprotein substrateNon-substrate0.6911
P-glycoprotein inhibitor INon-inhibitor0.9493
P-glycoprotein inhibitor IINon-inhibitor0.9122
Renal organic cation transporterNon-inhibitor0.8743
CYP450 2C9 substrateNon-substrate0.7826
CYP450 2D6 substrateNon-substrate0.8727
CYP450 3A4 substrateNon-substrate0.5958
CYP450 1A2 substrateInhibitor0.945
CYP450 2C9 inhibitorInhibitor0.9485
CYP450 2D6 inhibitorNon-inhibitor0.8624
CYP450 2C19 inhibitorInhibitor0.7858
CYP450 3A4 inhibitorNon-inhibitor0.8566
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7782
Ames testNon AMES toxic0.8029
CarcinogenicityNon-carcinogens0.7935
BiodegradationNot ready biodegradable0.9903
Rat acute toxicity2.3868 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8848
hERG inhibition (predictor II)Non-inhibitor0.7922
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Nuclear receptor coactivator 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription coactivator activity
Specific Function
Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear re...
Gene Name
NCOA1
Uniprot ID
Q15788
Uniprot Name
Nuclear receptor coactivator 1
Molecular Weight
156755.44 Da
References
  1. 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. [Article]
Details2. Estrogen receptor beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
Molecular Weight
59215.765 Da
References
  1. 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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52