| General Information | |
|---|---|
| ZINC ID | ZINC000014517786 |
| Molecular Weight (Da) | 410 |
| SMILES | Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C22N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.368 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.321 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 87.75 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.09597015 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.84 |
| Xlogp3 | 3.38 |
| Wlogp | 4.48 |
| Mlogp | 2.41 |
| Silicos-it log p | 2.97 |
| Consensus log p | 3.21 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 1.06E-02 |
| Esol solubility (mol/l) | 2.59E-05 |
| Esol class | Moderately |
| Ali log s | -4.9 |
| Ali solubility (mg/ml) | 5.14E-03 |
| Ali solubility (mol/l) | 1.25E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.17 |
| Silicos-it solubility (mg/ml) | 2.78E-05 |
| Silicos-it solubility (mol/l) | 6.79E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.4 |
| 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 | 1 |
| Synthetic accessibility | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.661 |
| Logd | 3.294 |
| Logp | 4.17 |
| F (20%) | 0.041 |
| F (30%) | 0.477 |
| Mdck | 2.04E-05 |
| Ppb | 0.9764 |
| Vdss | 1.475 |
| Fu | 0.016 |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.824 |
| Cyp2c19-inh | 0.75 |
| Cyp2c19-sub | 0.363 |
| Cl | 1.713 |
| T12 | 0.157 |
| H-ht | 0.88 |
| Dili | 0.988 |
| Roa | 0.302 |
| Fdamdd | 0.717 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.754 |
| Bcf | 0.96 |
| Igc50 | 4.475 |
| Lc50 | 5.313 |
| Lc50dm | 4.638 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.36 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.842 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.543 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.767 |
| Vol | 408.984 |
| Dense | 1 |
| Flex | 26 |
| Nstereo | 0.192 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.707 |
| Fsp3 | 2.058 |
| Mce-18 | 0.273 |
| Natural product-likeness | 54.214 |
| Alarm nmr | -2.084 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |