| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 4th, 2006 | 35 | No |
Popular Name: Orlistat Orlistat
Find On: PubMed — Wikipedia — Google
CAS Numbers: 96829-58-2 , [96829-58-2]
(-)-Tetrahydrolipstatin;Orlipastat;Orlipastatum [INN-Latin];Tetrahydrolipstatin
(2S)-1-[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]-2-tridecanyl N-formyl-L-leucinate
96829-58-2; D04028; Orlistat (USAN/INN); Xenical (TN)
CPD000466339; ORLISTAT; 96829-58-2
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 9.01 | 18.81 | -13.94 | 1 | 6 | 0 | 82 | 495.745 | 23 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 9.19e-05 g/l | DrugBank-approved |
| Indications | antiobesity | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01240o | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01240o | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABD12-1-E | Monoacylglycerol Lipase ABHD12 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 80 | 0.28 | Binding ≤ 10μM |
| ABHGA-1-E | Protein BAT5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 30 | 0.30 | Binding ≤ 10μM |
| CNR1-3-E | Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic | Eukaryotes | 2500 | 0.22 | Binding ≤ 10μM |
| DGLA-1-E | Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.29 | Binding ≤ 10μM |
| DGLB-1-E | Sn1-specific Diacylglycerol Lipase Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 60 | 0.29 | Binding ≤ 10μM |
| LIPP-2-E | Pancreatic Triacylglycerol Lipase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 600 | 0.25 | Binding ≤ 10μM |
| PAFA-2-E | LDL-associated Phospholipase A2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 50 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CNR1_HUMAN | P21554 | Cannabinoid CB1 Receptor, Human | 100 | 0.28 | Binding ≤ 1μM |
| CNR1_RAT | P20272 | Cannabinoid CB1 Receptor, Rat | 100 | 0.28 | Binding ≤ 1μM |
| PAFA_HUMAN | Q13093 | LDL-associated Phospholipase A2, Human | 50 | 0.29 | Binding ≤ 1μM |
| ABD12_HUMAN | Q8N2K0 | Monoacylglycerol Lipase ABHD12, Human | 80 | 0.28 | Binding ≤ 1μM |
| LIPP_PIG | P00591 | Pancreatic Triacylglycerol Lipase, Pig | 600 | 0.25 | Binding ≤ 1μM |
| ABHGA_HUMAN | O95870 | Protein BAT5, Human | 30 | 0.30 | Binding ≤ 1μM |
| DGLA_HUMAN | Q9Y4D2 | Sn1-specific Diacylglycerol Lipase Alpha, Human | 1000 | 0.24 | Binding ≤ 1μM |
| DGLB_HUMAN | Q8NCG7 | Sn1-specific Diacylglycerol Lipase Beta, Human | 60 | 0.29 | Binding ≤ 1μM |
| CNR1_RAT | P20272 | Cannabinoid CB1 Receptor, Rat | 100 | 0.28 | Binding ≤ 10μM |
| CNR1_HUMAN | P21554 | Cannabinoid CB1 Receptor, Human | 100 | 0.28 | Binding ≤ 10μM |
| PAFA_HUMAN | Q13093 | LDL-associated Phospholipase A2, Human | 50 | 0.29 | Binding ≤ 10μM |
| ABD12_HUMAN | Q8N2K0 | Monoacylglycerol Lipase ABHD12, Human | 80 | 0.28 | Binding ≤ 10μM |
| LIPP_PIG | P00591 | Pancreatic Triacylglycerol Lipase, Pig | 600 | 0.25 | Binding ≤ 10μM |
| ABHGA_HUMAN | O95870 | Protein BAT5, Human | 30 | 0.30 | Binding ≤ 10μM |
| DGLA_HUMAN | Q9Y4D2 | Sn1-specific Diacylglycerol Lipase Alpha, Human | 1000 | 0.24 | Binding ≤ 10μM |
| DGLB_HUMAN | Q8NCG7 | Sn1-specific Diacylglycerol Lipase Beta, Human | 60 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Arachidonate production from DAG | |
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (i) signalling events | |
| Synthesis, secretion, and deacylation of Ghrelin |
