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Author: Admin | 2025-04-28
AvailablelogP1.7Not AvailablePredicted PropertiesPropertyValueSourceWater Solubility0.187 mg/mLALOGPSlogP2.9ALOGPSlogP3ChemaxonlogS-3.6ALOGPSpKa (Strongest Acidic)12.45ChemaxonpKa (Strongest Basic)9.08ChemaxonPhysiological Charge1ChemaxonHydrogen Acceptor Count16ChemaxonHydrogen Donor Count5ChemaxonPolar Surface Area216.89 Å2ChemaxonRotatable Bond Count13ChemaxonRefractivity211.24 m3·mol-1ChemaxonPolarizability91.83 Å3ChemaxonNumber of Rings3ChemaxonBioavailability0ChemaxonRule of FiveNoChemaxonGhose FilterNoChemaxonVeber's RuleNoChemaxonMDDR-like RuleYesChemaxonPredicted ADMET FeaturesPropertyValueProbabilityHuman Intestinal Absorption-0.5Blood Brain Barrier-0.9659Caco-2 permeable-0.8957P-glycoprotein substrateSubstrate0.8875P-glycoprotein inhibitor IInhibitor0.8564P-glycoprotein inhibitor IIInhibitor0.5625Renal organic cation transporterNon-inhibitor0.8178CYP450 2C9 substrateNon-substrate0.8339CYP450 2D6 substrateNon-substrate0.9116CYP450 3A4 substrateSubstrate0.708CYP450 1A2 substrateNon-inhibitor0.9046CYP450 2C9 inhibitorNon-inhibitor0.9071CYP450 2D6 inhibitorNon-inhibitor0.9231CYP450 2C19 inhibitorNon-inhibitor0.9026CYP450 3A4 inhibitorNon-inhibitor0.8309CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9615Ames testNon AMES toxic0.9133CarcinogenicityNon-carcinogens0.8676BiodegradationNot ready biodegradable1.0Rat acute toxicity2.9728 LD50, mol/kg Not applicablehERG inhibition (predictor I)Weak inhibitor0.9792hERG inhibition (predictor II)Inhibitor0.6433 ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397) Mass Spec (NIST)Not AvailableSpectraSpectrumSpectrum TypeSplash KeyPredicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0avj-9400000330-28b6678f1cbca323b0c9LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0aor-3911000000-4cbf211b5d9e86f931c0LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00xr-0000493040-58979c13aa08aabece66LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0000090010-6a8aec8cf2250a61f51eLC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00fr-0000095000-b6d63d80187aeea8a81fLC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00b9-0000159000-4d5697a33fe979ce33e3MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-2911101000-e3794cff943215a188cbMS/MS Spectrum - , positiveLC-MS/MSsplash10-0aor-3911000000-4cbf211b5d9e86f931c0Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000000690-70aa08973751f58c3c7cPredicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0000003590-b166581b462301c15dd1Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-07er-3700001980-9e611403eaf682d40a1fPredicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002s-1900001340-789609c05354de23c2e4Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-5900001200-feb2c7814e5aeb7ab99cPredicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-054x-8700000940-c40a3bde5842ac7810f6Chromatographic PropertiesCollision Cross Sections (CCS)Not AvailableTargetsBuild, predict & validate machine-learning modelsUse our structured and evidence-based datasets to unlock newinsights and accelerate drug research.Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.KindProteinOrganismShigella flexneriPharmacological actionYesActionsInhibitorGeneral FunctionProtein L10 is also a translational repressor protein. It controls the translation of the rplJL-rpoBC operon by binding to its mRNA (By similarity).Specific Functionlarge ribosomal subunit rRNA bindingGene NamerplJUniprot IDP0A7J6Uniprot Name50S ribosomal protein L10Molecular Weight17711.38 DaReferencesBertho G, Gharbi-Benarous J, Delaforge M, Girault JP: Transferred nuclear Overhauser effect study of macrolide-ribosome interactions: correlation between antibiotic activities and bound conformations. Bioorg Med Chem. 1998 Feb;6(2):209-21. [Article] Yam WK, Wahab HA: Molecular insights into 14-membered macrolides using the MM-PBSA method. J Chem Inf Model. 2009 Jun;49(6):1558-67. doi: 10.1021/ci8003495. [Article] Mabe S, Eller J, Champney WS: Structure-activity relationships for three macrolide antibiotics in Haemophilus influenzae. Curr Microbiol. 2004 Oct;49(4):248-54. [Article] KindProteinOrganismHumansPharmacological actionUnknownGeneral FunctionTranslocates drugs and phospholipids across the membrane (PubMed:2897240, PubMed:35970996, PubMed:8898203, PubMed:9038218, PubMed:35507548). Catalyzes the flop of phospholipids from the cytoplasmic to the exoplasmic leaflet of the apical membrane. Participates mainly to the flop of phosphatidylcholine, phosphatidylethanolamine, beta-D-glucosylceramides and sphingomyelins (PubMed:8898203). Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells (PubMed:2897240, PubMed:35970996, PubMed:9038218)Specific FunctionABC-type xenobiotic transporter activityGene NameABCB1Uniprot IDP08183Uniprot NameATP-dependent translocase ABCB1Molecular Weight141477.255 DaReferencesBeltinger J, Haschke M, Kaufmann P, Michot M, Terracciano L, Krahenbuhl S: Hepatic veno-occlusive disease associated with immunosuppressive cyclophosphamide dosing and roxithromycin. Ann Pharmacother. 2006 Apr;40(4):767-70. Epub 2006 Mar 7. [Article] Kaufmann P, Haschke M, Torok M, Beltinger J, Bogman K, Wenk M, Terracciano L, Krahenbuhl S: Mechanisms of venoocclusive disease resulting from the combination of cyclophosphamide and roxithromycin. Ther Drug Monit. 2006 Dec;28(6):766-74. [Article] EnzymesKindProteinOrganismHumansPharmacological actionNoActionsInhibitorGeneral FunctionA cytochrome P450 monooxygenase involved in the metabolism of endocannabinoids and steroids (PubMed:12865317, PubMed:21289075). Mechanistically, uses molecular oxygen inserting one oxygen atom into a substrate, and reducing the second into a water molecule, with two electrons provided by NADPH via cytochrome
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