Query Molecule Profile Results
Molecule: 1
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Bioactive Database Search Results
| Bioactive | TanSim | Source | ActClass | Action | LitRef | Annotations |
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1.000 | CBNK2005 | bioactive | Triacylglycerol lipase, pancreatic Inhibitor (1) lipase inihibitor (2) Known Drug - Indications/Usage: metabolic disorder, obesity (2) |
NA | CBNKID: 1845 MOLNAME: orlistat |
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1.000 | CMCR2004 | Hypolipidemic | Hypolipidemic | (2) S. Hogan et al., Int. J. Obes., 1987, 11, Suppl.3, 35-42. | ChemicalName: ORLISTAT LogP: 8.19 CommericalSource: Roche (Xenical) pKa: NA CAS: 96829-58-2 |
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1.000 | MCSRBASC | Bioactive | reversible lipase inhibitor, antiobesity | NULL | MOLNAME: ORLISTAT ID: 01504300 CAS: 96829-58-2 |
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1.000 | MDDR2004 | Antiobesity | ACTION - Nonsystemic antiobesity agent, potent, specific and log-acting inhibitor of gastrointestinal lipases. | 1) Meier, M.K. et al. Int J Obes 1991, 15(Suppl. 1): Abst P62 .. | ChemicalName: ORLISTAT TestingPhase: Launched CommericalSource: Chugai Roche PatentNumber: EP 189577;19891213 CAS: 96829-58-2 |
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0.816 | MDDR2004 | Hypolipidemic | NULL | NULL | ChemicalName: 170223 TestingPhase: Biological Testing CommericalSource: Roche PatentNumber: US 4931463;19900605 CAS: NA |
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0.816 | MDDR2004 | Hypolipidemic | ACTION - Hypolipidemic and antiobesity agent that acts by inhibiting pancreatic lipase (IC50 = 0.11 mcg/ml). Other specifically claimed oxetanone derivatives include the following: 170224, 170223, 170 | NULL | ChemicalName: 168941 TestingPhase: Biological Testing CommericalSource: Roche PatentNumber: US 4931463;19900605 CAS: NA |
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0.765 | MDDR2004 | Hypolipidemic | NULL | NULL | ChemicalName: 170224 TestingPhase: Biological Testing CommericalSource: Roche PatentNumber: US 4931463;19900605 CAS: NA |
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0.738 | MDDR2004 | Hypolipidemic | NULL | NULL | ChemicalName: 170225 TestingPhase: Biological Testing CommericalSource: Roche PatentNumber: US 4931463;19900605 CAS: NA |
Toxicity Database Search Results
| ToxicMol | TanSim | Source | ActClass | Action | LitRef | Annotations |
| NO HITS | ||||||
Available Compounds Database Search
| Available | SimTan | Source | Category | SuppID | PlateID | Well | Annotations |
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1.000 | BASC | ScreenEntirePlates | AB-00131503:BATCH-01 | 01840MS | G06 | COMPANY: Bay Area Screening Center INFO: Microsource 96 well plate |
ADME Profiler (v1.5) Results
| Probe | ID | ADME Score Reflects the weighted contribution of all the ADME models except BBB; a molecule with a low score is more likely to be orally bioavailable and less toxic | Lip. Viols. | REOS Flags | Int. Perm. Intestinal Permeability Model | ADMET Aq. Sol. | TETKO Aq. Sol. | BBB Model Blood Brain Barrier Penetration Model | Plasma Protein Binding | CYP 2D6 Inh. | Hep Tox | Oprea Viols. | Ghose Viols. | S.F. Flags Suspect Feature Flag |
 |
1 | 4.5 |
High Lipophilicity (AlogP = 8.33)Failed 1 of 4 Rules |
NONE |
Very Low Passive Int. Perm. |
Very Low Solubility:(LogSw =-6.30 mol/L) |
Extremely Low Solubility:(LogSw =-9.59 mol/L) |
Undefined (outside Confidence Range) |
High Plasma Protein Binding (>=95%) |
Unlikely CYP2D6 Inh: (P=0.41) |
Unlikely Hep. Toxin: (P=0.26) |
Failed Oprea RBs (Count = 23)Failed 1 of 4 Rules |
Outside Ghose Optimal AlogP (AlogP = 8.33)Outside Ghose Optimal MW (MW = 496)Outside Ghose Optimal MR (MR = 140)Failed 3 of 4 Rules |
4_mem_lact. Aliph_ester Aliph_chain3 SF Flag(s) |
ADME Model Information
- Lipinski Violations: (1) MW > 500, (2) Num_H_Accs > 10, (3) Num_H_Donors > 5, (4) AlogP > 6; (ref: Lipinski et al, Advanced Drug Delivery Reviews 46, 2001, 3–26)
- REOS Features: Structures deemed inappropriate for HTS; (ref: Rishton, Drug Discovery Today, 2, 9, Sept 1997; M. Hann et al. J. Chem. Inf. Comput. Sci. 39, 1999, 897–902.; Walters et al, Advanced Drug Delivery Reviews 54, 2002, 255–271; consultations with Medicinal Chemists)
- Intestinal Permeability Model (%Abs): (a) 0 = Very Low Absorption; (b) 1 = Low Absorption; (c) 2 = Moderately absorbed; (d) 3 = Well absorbed (>90%); (ref: Egan et al, J. Med. Chem. 2000,43, 3867–3877; Egan, W.J., Lauri, G., Adv. Drug Del. Rev., 54, 273, 2001)
- ADMET Solubility Model (Log mol/L): (a) 0 = Extremely Low Solubility (<-8.0); (b) 1 = Very Low Solubility (-8.0 – -6.0); (c) 2 = Low Solubility (-6.0 – -4.0); (d) 3 = Moderate Solubility (-4.0 – -2.0); (e) 4 = Optimal Solubility (-2.0 – 0.0); (f) 5 = Very Soluble (>0.0); (g) 6 = Undefined; (ref: Cheng, A. and Merz, Jr., K. "Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships," J. Med. Chem. 2003, 46, 3572–3580).
- TETKO Solubility Model (Log mol/L): (a) 0 = Extremely Low Solubility (<-8.0); (b) 1 = Very Low Solubility (-8.0 – -6.0); (c) 2 = Low Solubility (-6.0 – -4.0); (d) 3 = Moderate Solubility (-4.0 – -2.0), (e) 4 = Optimal Solubility (-2.0 – 0.0); (f) 5 = Very Soluble (>0.0); (ref: Scitegic's Pipeline Pilot model based on Tetko et al.,J Chem Inf. Comput. Sci, 2001, 41, 1488–1493, "Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices)
- Blood Brain Barrier (BBB) Permation: (a) 0 = Undefined; (b) 1 = Outside Confidence Range; (c) 2 = Low Permation (Blood:Brain > 0.3); (d) 3 = Medium Permation (Blood:Brain 0.3 > 1:1); (e) 4 = High Permeation Brain:Blood 1:1 > 5:1); (f) 5 = Very High Permation (Blood:Brain > 5:1); (ref: Accelrys Proprietary model);
- Plasma Protein Binding (PPB): (a) 0 = <90%; (b) 1 = >=90%, (c) 2 = >95%; (ref: Dixon, S.L. and Merz, K.M.M., Jr. "One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation," J. Med. Chem., 2001, 44, 3795–3809.)
- CYP 2D6 Inhibition: (a) 0 = Non-Inhibitor; (b) 1 = Inhibitor; (ref: Dixon, S.L., Villar, H.O., J. Comput. Aided Mol. Design, 13, 533 (1999).; Susnow, R.G., Dixon, SL, "Use of robust classification techniques for the prediction of human cytochrome P450 2D6 inhibition," J. Chem. Inf. Comput. Sci., 2003, 43, 1308–1315)
- Hepatotoxicity: (a) 0 = Not Toxic; (b) 1 = Toxic; (ref: Dixon, SL; Villar, H.O., J. Comput. Aided Mol. Design, 13, 533 (1999); Cheng, A. and Dixon, SL In silico models for the prediction of dose-dependent human hepatotoxicity, J. Comput. Aided Mol. Design, 17, 811–823. (2003));
- Ghose Violations: (1) -0.4 <= AlogP <= 5.6, (2) 160 <= MW <= 480, (3) 40 <= MR <= 130, (4) 20 <= Num_Atoms <= 70; (ref: A.K. Ghose et al, J. Comb. Chem. 1, 1999, 55–67)
- Oprea Violations: (1) Num_H_Donors > 2, (2) 2 <= Num_H_Accs <= 9, (3) 2 <= Num_RBs <= 8, (4) 1 <= Num_Rings <= 4; (ref: Oprea, Journal of Computer-Aided Molecular Design, 14: 251–264, 2000)
- Suspect Substructure Violations: Compounds gleamed from medicinal chemistry literature that are known to be problematic for developing drug candidates