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: Not Available
CAS number: Not Available
InChI Key: NPIOYRIZNLPLDH-UHFFFAOYSA-N
InChI: InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
IUPAC Name: 1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole
SMILES: ClC1=CC=C(CCC2(CN3C=CN=C3)OCCO2)C=C1

References

General References

Not Available

External Links

PubChem Compound: 11500273
PubChem Substance: 99443385
ChemSpider: 9675075
BindingDB: 50183062
ChEMBL: CHEMBL495072
ZINC: ZINC000036177224
PDBe Ligand: 224

PDB Entries

2dy5

Clinical Trials

Clinical Trials Clinical Trial & Rare Diseases Add-on Data Package Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package

Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
Unlock 175K+ rows when you subscribe.View sample data

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	0.183 mg/mL	ALOGPS
logP	2.22	ALOGPS
logP	3.21	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	6.43	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	36.28 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	77.76 m³·mol^-1	Chemaxon
Polarizability	30.1 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.88
Blood Brain Barrier	+	0.9415
Caco-2 permeable	+	0.5212
P-glycoprotein substrate	Non-substrate	0.6631
P-glycoprotein inhibitor I	Non-inhibitor	0.9401
P-glycoprotein inhibitor II	Non-inhibitor	0.6353
Renal organic cation transporter	Non-inhibitor	0.54
CYP450 2C9 substrate	Non-substrate	0.8942
CYP450 2D6 substrate	Non-substrate	0.8578
CYP450 3A4 substrate	Non-substrate	0.7091
CYP450 1A2 substrate	Inhibitor	0.7524
CYP450 2C9 inhibitor	Non-inhibitor	0.5955
CYP450 2D6 inhibitor	Non-inhibitor	0.5277
CYP450 2C19 inhibitor	Non-inhibitor	0.5485
CYP450 3A4 inhibitor	Inhibitor	0.606
CYP450 inhibitory promiscuity	High CYP Inhibitory Promiscuity	0.8998
Ames test	Non AMES toxic	0.6915
Carcinogenicity	Non-carcinogens	0.8964
Biodegradation	Not ready biodegradable	0.9906
Rat acute toxicity	2.5984 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.629
hERG inhibition (predictor II)	Non-inhibitor	0.5085

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	splash10-003r-9720000000-c5b41e622a118f4fb2ff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-d4417d3065eea81d4732
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0390000000-4c39bcf0bc8ddc9220ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00mo-5590000000-dda7330fc8b99c7ce7ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-9030000000-8829cbf2c944d21074fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-9220000000-0eea22bd6716dc31382e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1910000000-bf0516766baa9c2694ff
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]-	165.78194	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.13994	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.23308	predicted	DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models

Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.

Learn more

Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.

Learn more

Details1. Heme oxygenase 1

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Catalyzes the oxidative cleavage of heme at the alpha-methene bridge carbon, released as carbon monoxide (CO), to generate biliverdin IXalpha, while releasing the central heme iron chelate as ferrous iron (PubMed:11121422, PubMed:19556236, PubMed:7703255). Affords protection against programmed cell death and this cytoprotective effect relies on its ability to catabolize free heme and prevent it from sensitizing cells to undergo apoptosis (PubMed:20055707)
Specific Function: enzyme binding
Gene Name: HMOX1
Uniprot ID: P09601
Uniprot Name: Heme oxygenase 1
Molecular Weight: 32818.345 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]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52

1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE

Identification

Structure for 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE (DB06914)

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