Tadalafil
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Basic Info
| FADB-China ID | C0447 |
| Substance Name | Tadalafil |
| Substance Chinese Name | 他达拉非 |
| Molecular Name | Tadalafil |
| Molecular Chinese Name | 他达拉非 |
| 2D Structure | |
| CAS Number | 171596-29-5 |
| PubChem CID | 110635 |
| Formula | C22H19N3O4 |
| IUPAC Name | (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
| InChI Key | WOXKDUGGOYFFRN-IIBYNOLFSA-N |
| InChI | InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 |
| Canonical SMILES | CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 |
| Isomeric SMILES | CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 389.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 702 |
| Monoisotopic Mass | 389.1375561 |
| Exact Mass | 389.1375561 |
| XLogP | 2.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.7821 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.6581 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5900 |
| Non-inhibitor | 0.7750 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7165 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4151 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8742 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Substrate | 0.7407 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7447 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5566 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6788 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6998 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6981 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7235 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9760 |
| Non-inhibitor | 0.8734 | |
| AMES Toxicity | Non AMES toxic | 0.6466 |
| Carcinogens | Non-carcinogens | 0.9310 |
| Fish Toxicity | High FHMT | 0.6584 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7259 |
| Honey Bee Toxicity | Low HBT | 0.8261 |
| Biodegradation | Not ready biodegradable | 0.8906 |
| Acute Oral Toxicity | III | 0.5913 |
| Carcinogenicity (Three-class) | Non-required | 0.5935 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9497 | LogS |
| Caco-2 Permeability | 1.0606 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6521 | LD50, mol/kg |
| Fish Toxicity | 1.3202 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2801 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0071 |
| Food Image |  |
| Food Name | Liquor |
| Food Chinese Name | 酒类 |
| Food Type | Processed food |
| References | Phosphodiesterase-5 inhibitors in Chinese tonic liquors by liquid chromatography coupled with quadrupole time of flight mass spectrometry |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Tadalafil, Amino |
FRCD |
Link |