| General Information | |
|---|---|
| ZINC ID | ZINC000096938080 |
| Molecular Weight (Da) | 413 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)CN3CCS(=O)(=O)CC3)ccc21 |
| Molecular Formula | C23N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.404 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 4.386 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 67.76 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97286397 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.2 |
| Xlogp3 | 3.97 |
| Wlogp | 4.6 |
| Mlogp | 2.57 |
| Silicos-it log p | 4.01 |
| Consensus log p | 3.67 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 0.00703 |
| Esol solubility (mol/l) | 0.000017 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00332 |
| Ali solubility (mol/l) | 0.00000806 |
| Ali class | Moderately |
| Silicos-it logsw | -6.78 |
| Silicos-it solubility (mg/ml) | 0.0000693 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.096 |
| Logd | 3.271 |
| Logp | 3.625 |
| F (20%) | 0.995 |
| F (30%) | 0.87 |
| Mdck | 2.60E-05 |
| Ppb | 0.8972 |
| Vdss | 2.215 |
| Fu | 0.0676 |
| Cyp1a2-inh | 0.813 |
| Cyp1a2-sub | 0.825 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.33 |
| Cl | 8.174 |
| T12 | 0.101 |
| H-ht | 0.322 |
| Dili | 0.868 |
| Roa | 0.111 |
| Fdamdd | 0.8 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.417 |
| Bcf | 0.527 |
| Igc50 | 4.638 |
| Lc50 | 5.453 |
| Lc50dm | 4.688 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.478 |
| Nr-er | 0.276 |
| Nr-er-lbd | 0.746 |
| Nr-ppar-gamma | 0.361 |
| Sr-are | 0.944 |
| Sr-atad5 | 0.641 |
| Sr-hse | 0.602 |
| Sr-mmp | 0.265 |
| Sr-p53 | 0.884 |
| Vol | 420.556 |
| Dense | 0.98 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.436 |
| Synth | 2.398 |
| Fsp3 | 0.435 |
| Mce-18 | 51.576 |
| Natural product-likeness | -1.272 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |