Identification
- Generic Name
- 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone
- DrugBank Accession Number
- DB04281
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone (DB04281)
- Weight
- Average: 366.837
Monoisotopic: 366.102272181 - Chemical Formula
- C22H19ClO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydroorotate dehydrogenase (quinone), mitochondrial Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HKIDMHSZRQSXJE-XEMYWUMJSA-N
- InChI
- InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-/t13-/m0/s1
- IUPAC Name
- 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1,2-dihydronaphthalen-1-one
- SMILES
- [H]C1(CCC(CC1)=C1C(O)=C(O)C2=CC=CC=C2C1=O)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
Clinical Trials
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 0.00227 mg/mL ALOGPS logP 4.14 ALOGPS logP 4.55 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 7.37 Chemaxon pKa (Strongest Basic) -5.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 105.01 m3·mol-1 Chemaxon Polarizability 39.5 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier - 0.6507 Caco-2 permeable + 0.5942 P-glycoprotein substrate Substrate 0.6432 P-glycoprotein inhibitor I Non-inhibitor 0.8895 P-glycoprotein inhibitor II Non-inhibitor 0.8958 Renal organic cation transporter Non-inhibitor 0.834 CYP450 2C9 substrate Non-substrate 0.821 CYP450 2D6 substrate Non-substrate 0.8961 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.8714 CYP450 2C9 inhibitor Inhibitor 0.8199 CYP450 2D6 inhibitor Non-inhibitor 0.8721 CYP450 2C19 inhibitor Non-inhibitor 0.7799 CYP450 3A4 inhibitor Non-inhibitor 0.8406 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5343 Ames test Non AMES toxic 0.672 Carcinogenicity Non-carcinogens 0.909 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 2.8751 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8835 hERG inhibition (predictor II) Non-inhibitor 0.613
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinone binding
- Specific Function
- Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
- Gene Name
- DHODH
- Uniprot ID
- Q02127
- Uniprot Name
- Dihydroorotate dehydrogenase (quinone), mitochondrial
- Molecular Weight
- 42866.93 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52