NAV

4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol

Identification

Generic Name
4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol
DrugBank Accession Number
DB02881
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 302.431
Monoisotopic: 302.134050638
Chemical Formula
C18H22O2S
Synonyms
Not Available
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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

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 diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thioethers
Sub Class
Aryl thioethers
Direct Parent
Diarylthioethers
Alternative Parents
Phenylpropanes / Cumenes / Thiophenol ethers / 1-hydroxy-2-unsubstituted benzenoids / Sulfenyl compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzenoid / Cumene / Diarylthioether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound / Phenol
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NEMLLZAROZVCCE-UHFFFAOYSA-N
InChI
InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
IUPAC Name
4-{[4-hydroxy-3-(propan-2-yl)phenyl]sulfanyl}-2-(propan-2-yl)phenol
SMILES
CC(C)C1=CC(SC2=CC=C(O)C(=C2)C(C)C)=CC=C1O

References

General References
Not Available
PubChem Compound
448797
PubChem Substance
46506070
ChemSpider
395489
ZINC
ZINC000005963381
PDBe Ligand
178
PDB Entries
1tve

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 Solubility0.00573 mg/mLALOGPS
logP5.43ALOGPS
logP6.04Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.46Chemaxon
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity91.09 m3·mol-1Chemaxon
Polarizability34.13 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.994
Blood Brain Barrier+0.7707
Caco-2 permeable+0.8126
P-glycoprotein substrateNon-substrate0.6794
P-glycoprotein inhibitor INon-inhibitor0.8409
P-glycoprotein inhibitor IINon-inhibitor0.8884
Renal organic cation transporterNon-inhibitor0.8631
CYP450 2C9 substrateNon-substrate0.6601
CYP450 2D6 substrateNon-substrate0.5865
CYP450 3A4 substrateNon-substrate0.5451
CYP450 1A2 substrateInhibitor0.5523
CYP450 2C9 inhibitorNon-inhibitor0.6118
CYP450 2D6 inhibitorNon-inhibitor0.9041
CYP450 2C19 inhibitorNon-inhibitor0.5958
CYP450 3A4 inhibitorNon-inhibitor0.7206
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9074
Ames testNon AMES toxic0.9361
CarcinogenicityNon-carcinogens0.6913
BiodegradationNot ready biodegradable0.9913
Rat acute toxicity2.1044 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9717
hERG inhibition (predictor II)Non-inhibitor0.7585
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-MSsplash10-014r-0931000000-09751ab04d0bf861c006
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1409000000-b5e49d5d4510d417fc33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0109000000-4b3f3c348330fec4cf48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-31898a8d447d103f12fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-07674aa3cc06dd06c2d6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-0920000000-31bab985ae5d7777a859
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gba-0910000000-7268361a039e2dc14edf
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]-169.0402
predicted
DeepCCS 1.0 (2019)
[M+H]+171.3982
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.56665
predicted
DeepCCS 1.0 (2019)

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