Ro 12-7310

Identification

Generic Name
Ro 12-7310
DrugBank Accession Number
DB08455
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
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

Pharmacology
Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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.
DrugInteraction
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 can be increased when Ro 12-7310 is combined with Demeclocycline.
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 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.
EravacyclineThe risk or severity of pseudotumor cerebri can be increased when Ro 12-7310 is combined with Eravacycline.
EstetrolThe therapeutic efficacy of Estetrol can be decreased when used in combination with Ro 12-7310.
EstradiolThe therapeutic efficacy of Estradiol can be decreased when used in combination with Ro 12-7310.
Interactions
Identify potential medication risks
Easily compare up to 40 drugs with our drug interaction checker.
Get severity rating, description, and management advice.
Learn more
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
PubChem Compound
6438583
PubChem Substance
99444926
ChemSpider
4943051
PDBe Ligand
R12
PDB Entries
3cbs

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

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. [Article]

Drug created on September 15, 2010 21:32 / Updated on June 12, 2020 16:52