Ro 12-7310
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Identification
- Generic Name
- Ro 12-7310
- DrugBank Accession Number
- DB08455
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 312.4028
Monoisotopic: 312.172544634 - Chemical Formula
- C20H24O3
- Synonyms
- (2E,4E,6E,8E)-9-(4-Hydroxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
- External IDs
- Ro 12-7310
- Ro-12-7310
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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.
Drug Interaction Integrate drug-drug
interactions in your softwareCyproterone acetate The therapeutic efficacy of Cyproterone acetate can be decreased when used in combination with Ro 12-7310. Demeclocycline The risk or severity of pseudotumor cerebri can be increased when Ro 12-7310 is combined with Demeclocycline. Desogestrel The therapeutic efficacy of Desogestrel can be decreased when used in combination with Ro 12-7310. Dienogest The therapeutic efficacy of Dienogest can be decreased when used in combination with Ro 12-7310. Diethylstilbestrol The therapeutic efficacy of Diethylstilbestrol can be decreased when used in combination with Ro 12-7310. - Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G2CPU7AI1D
- CAS number
- 65316-65-6
- InChI Key
- CAAFTBWHFUPDGX-OFCLTBKTSA-N
- InChI
- InChI=1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+
- IUPAC Name
- (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- SMILES
- [H]/C(=C(/[H])\C(\C)=C(/[H])C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=C(O)C(C)=C1C
References
- General References
- Not Available
- External Links
- PDB Entries
- 3cbs
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 0.00119 mg/mL ALOGPS logP 5.6 ALOGPS logP 5.44 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.77 Chemaxon pKa (Strongest Basic) -5.9 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 5 Chemaxon Refractivity 99.68 m3·mol-1 Chemaxon Polarizability 36.52 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9924 Blood Brain Barrier - 0.7251 Caco-2 permeable + 0.7918 P-glycoprotein substrate Substrate 0.5112 P-glycoprotein inhibitor I Non-inhibitor 0.8479 P-glycoprotein inhibitor II Non-inhibitor 0.9631 Renal organic cation transporter Non-inhibitor 0.9363 CYP450 2C9 substrate Non-substrate 0.8013 CYP450 2D6 substrate Non-substrate 0.8409 CYP450 3A4 substrate Non-substrate 0.5248 CYP450 1A2 substrate Non-inhibitor 0.6895 CYP450 2C9 inhibitor Non-inhibitor 0.7856 CYP450 2D6 inhibitor Non-inhibitor 0.8258 CYP450 2C19 inhibitor Non-inhibitor 0.6578 CYP450 3A4 inhibitor Non-inhibitor 0.8089 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6841 Ames test Non AMES toxic 0.8749 Carcinogenicity Non-carcinogens 0.8251 Biodegradation Not ready biodegradable 0.6056 Rat acute toxicity 2.1413 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9019 hERG inhibition (predictor II) Non-inhibitor 0.9369
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kb-1390000000-0ecbc3d790750bb79ee3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00os-0490000000-84bfe28ec772e2382849 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-e140ca952d0a72cb1794 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-1190000000-a068bc0efef0aa8345ef Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00mt-0980000000-614b64260201bb9d83d3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0390000000-fc6f92016b06f21db10a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00l5-1920000000-4e9c61779e4ea321b1d1 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]- 200.66896 predictedDeepCCS 1.0 (2019) [M+H]+ 202.56438 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.3423 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsCellular retinoic acid-binding protein 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Transports retinoic acid to the nucleus. Regulates the access of retinoic acid to the nuclear retinoic acid receptors.
- Gene Name
- CRABP2
- Uniprot ID
- P29373
- Uniprot Name
- Cellular retinoic acid-binding protein 2
- Molecular Weight
- 15692.925 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 21:32 / Updated at June 12, 2020 16:52