Bisacodyl
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Basic Info
| FADB-China ID | C0531 |
| Substance Name | Laxative |
| Substance Chinese Name | 泻药 |
| Molecular Name | Bisacodyl |
| Molecular Chinese Name | 双醋苯啶 |
| 2D Structure | |
| CAS Number | 603-50-9 |
| PubChem CID | 2391 |
| Formula | C22H19NO4 |
| IUPAC Name | [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate |
| InChI Key | KHOITXIGCFIULA-UHFFFAOYSA-N |
| InChI | InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 |
| Canonical SMILES | CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 |
| Isomeric SMILES | CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Bisacodyl
603-50-9
Dulcolax
Bicol
Durolax
Fenilaxan
Dulcolan
Endokolat
Hillcolax
Brocalax
|
| Data Uploader | None |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 361.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Complexity | 457 |
| Monoisotopic Mass | 361.1314081 |
| Exact Mass | 361.1314081 |
| XLogP | 3.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9566 |
| Human Intestinal Absorption | HIA+ | 0.9797 |
| Caco-2 Permeability | Caco2+ | 0.6894 |
| P-glycoprotein Substrate | Non-substrate | 0.6828 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8740 |
| Non-inhibitor | 0.9693 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8413 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8367 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8008 |
| CYP450 2D6 Substrate | Non-substrate | 0.7967 |
| CYP450 3A4 Substrate | Non-substrate | 0.5714 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8568 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9369 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8304 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6603 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9713 |
| Non-inhibitor | 0.9365 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9224 |
| Fish Toxicity | High FHMT | 0.8046 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7270 |
| Honey Bee Toxicity | High HBT | 0.6032 |
| Biodegradation | Ready biodegradable | 0.6475 |
| Acute Oral Toxicity | III | 0.8060 |
| Carcinogenicity (Three-class) | Non-required | 0.6284 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.1539 | LogS |
| Caco-2 Permeability | 0.8115 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9533 | LD50, mol/kg |
| Fish Toxicity | 0.1768 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5611 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |