Ro 12-7310

Identification

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Name
Ro 12-7310
Accession Number
DB08455
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
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
Categories
UNII
Not Available
CAS number
65316-65-6
Weight
Average: 312.4028
Monoisotopic: 312.172544634
Chemical Formula
C20H24O3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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.
DrugInteraction
ChlormadinoneThe therapeutic efficacy of Chlormadinone can be decreased when used in combination with Ro 12-7310.
ClomocyclineThe risk or severity of pseudotumor cerebri and elevated intracranial pressure can be increased when Ro 12-7310 is combined with Clomocycline.
Cyproterone acetateThe therapeutic efficacy of Cyproterone acetate can be decreased when used in combination with Ro 12-7310.
DemeclocyclineThe risk or severity of pseudotumor cerebri and elevated intracranial pressure can be increased when Ro 12-7310 is combined with Demeclocycline.
DemegestoneThe therapeutic efficacy of Demegestone can be decreased when used in combination with Ro 12-7310.
DesogestrelThe therapeutic efficacy of Desogestrel can be decreased when used in combination with Ro 12-7310.
DienogestThe therapeutic efficacy of Dienogest can be decreased when used in combination with Ro 12-7310.
DiethylstilbestrolThe therapeutic efficacy of Diethylstilbestrol can be decreased when used in combination with Ro 12-7310.
DoxycyclineThe risk or severity of pseudotumor cerebri and elevated intracranial pressure can be increased when Ro 12-7310 is combined with Doxycycline.
DrospirenoneThe therapeutic efficacy of Drospirenone can be decreased when used in combination with Ro 12-7310.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6438583
PubChem Substance
99444926
ChemSpider
4943051
HET
R12
PDB Entries
3cbs

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00119 mg/mLALOGPS
logP5.6ALOGPS
logP5.44ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.68 m3·mol-1ChemAxon
Polarizability36.52 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9924
Blood Brain Barrier-0.7251
Caco-2 permeable+0.7918
P-glycoprotein substrateSubstrate0.5112
P-glycoprotein inhibitor INon-inhibitor0.8479
P-glycoprotein inhibitor IINon-inhibitor0.9631
Renal organic cation transporterNon-inhibitor0.9363
CYP450 2C9 substrateNon-substrate0.8013
CYP450 2D6 substrateNon-substrate0.8409
CYP450 3A4 substrateNon-substrate0.5248
CYP450 1A2 substrateNon-inhibitor0.6895
CYP450 2C9 inhibitorNon-inhibitor0.7856
CYP450 2D6 inhibitorNon-inhibitor0.8258
CYP450 2C19 inhibitorNon-inhibitor0.6578
CYP450 3A4 inhibitorNon-inhibitor0.8089
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6841
Ames testNon AMES toxic0.8749
CarcinogenicityNon-carcinogens0.8251
BiodegradationNot ready biodegradable0.6056
Rat acute toxicity2.1413 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9019
hERG inhibition (predictor II)Non-inhibitor0.9369
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Carriers

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on December 02, 2019 08:12