Hydroxythiohomosildenafil
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Basic Info
| FADB-China ID | C0580 |
| Substance Name | PDE-5 inhibitors or its analogs |
| Substance Chinese Name | PDE-5抑制剂或类似物 |
| Molecular Name | Hydroxythiohomosildenafil |
| Molecular Chinese Name | 羟基硫代蒙莫西地那非 |
| 2D Structure | |
| CAS Number | 479073-82-0 |
| PubChem CID | 9936526 |
| Formula | C23H32N6O4S2 |
| IUPAC Name | 5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidine-7-thione |
| InChI Key | XZVSAQIQEGFWQS-UHFFFAOYSA-N |
| InChI | InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) |
| Canonical SMILES | CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCC)C |
| Isomeric SMILES | CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCC)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 520.7 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Complexity | 874 |
| Monoisotopic Mass | 520.19264589 |
| Exact Mass | 520.19264589 |
| XLogP | 1.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| 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- | 0.6868 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.7201 |
| P-glycoprotein Substrate | Substrate | 0.7917 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5261 |
| Inhibitor | 0.5294 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7633 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4143 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7676 |
| CYP450 2D6 Substrate | Non-substrate | 0.5540 |
| CYP450 3A4 Substrate | Substrate | 0.6770 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7993 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5389 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8156 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8097 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.8266 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5210 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5519 |
| Inhibitor | 0.7947 | |
| AMES Toxicity | Non AMES toxic | 0.5810 |
| Carcinogens | Non-carcinogens | 0.5921 |
| Fish Toxicity | High FHMT | 0.9725 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8977 |
| Honey Bee Toxicity | Low HBT | 0.6414 |
| Biodegradation | Not ready biodegradable | 0.9173 |
| Acute Oral Toxicity | III | 0.5447 |
| Carcinogenicity (Three-class) | Non-required | 0.5728 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.6588 | LogS |
| Caco-2 Permeability | 0.5142 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6076 | LD50, mol/kg |
| Fish Toxicity | 1.4531 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5138 | 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 |