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

Chemical Identifiers

UNII: MA965OF9ZR
CAS number: Not Available
InChI Key: IINHTEWASPUCMH-UHFFFAOYSA-N
InChI: InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
IUPAC Name: 1-(4-hexylphenyl)prop-2-en-1-one
SMILES: CCCCCCC1=CC=C(C=C1)C(=O)C=C

References

General References

Not Available

External Links

PubChem Compound: 14899645
PubChem Substance: 99444556
ChemSpider: 10271031
BindingDB: 18825
ChEMBL: CHEMBL237600
ZINC: ZINC000013829389
PDBe Ligand: LEG

PDB Entries

2pin

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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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

Property	Value	Source
Water Solubility	0.000471 mg/mL	ALOGPS
logP	4.82	ALOGPS
logP	5.02	Chemaxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-7.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	17.07 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	69.15 m³·mol^-1	Chemaxon
Polarizability	27.01 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	1.0
Blood Brain Barrier	+	0.9802
Caco-2 permeable	+	0.8694
P-glycoprotein substrate	Non-substrate	0.5249
P-glycoprotein inhibitor I	Non-inhibitor	0.7016
P-glycoprotein inhibitor II	Non-inhibitor	0.517
Renal organic cation transporter	Non-inhibitor	0.7797
CYP450 2C9 substrate	Non-substrate	0.8139
CYP450 2D6 substrate	Non-substrate	0.8345
CYP450 3A4 substrate	Non-substrate	0.6865
CYP450 1A2 substrate	Inhibitor	0.7399
CYP450 2C9 inhibitor	Non-inhibitor	0.8728
CYP450 2D6 inhibitor	Non-inhibitor	0.9364
CYP450 2C19 inhibitor	Non-inhibitor	0.7781
CYP450 3A4 inhibitor	Non-inhibitor	0.938
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.5098
Ames test	Non AMES toxic	0.9563
Carcinogenicity	Non-carcinogens	0.6881
Biodegradation	Not ready biodegradable	0.5267
Rat acute toxicity	1.5944 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.653
hERG inhibition (predictor II)	Non-inhibitor	0.7978

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4m-8900000000-63ff59e6181c7cbc5393
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0390000000-06a6b993db0acbec9813
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-4970000000-b91a9043757ec9921976
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-1930000000-24e8406bc6b83f3a4468
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-4900000000-989007a87da206d8dd28
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kau-4900000000-160af1900eb0e6f265f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-4900000000-a146a50265d13b30c14e
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.6300091	predicted	DarkChem Lite v0.1.0
[M-H]-	156.35909	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.7502091	predicted	DarkChem Lite v0.1.0
[M+H]+	159.5784	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.9202091	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.10582	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Thyroid hormone receptor beta

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine
Specific Function: chromatin DNA binding
Gene Name: THRB
Uniprot ID: P10828
Uniprot Name: Thyroid hormone receptor beta
Molecular Weight: 52787.16 Da

References

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]
Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at September 15, 2010 21:28 / Updated at August 26, 2024 19:22

1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE

Identification

Structure for 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE (DB08085)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References