| General Information | |
|---|---|
| ZINC ID | ZINC000043170628 |
| Molecular Weight (Da) | 390 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)C3(C(N)=O)CC3)ccc2n1CC1CC1 |
| Molecular Formula | C20N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.665 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 3.076 |
| Activity (Ki) in nM | 0.151 |
| Polar Surface Area (PSA) | 103.43 |
| 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 | 0.46517133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.27 |
| Xlogp3 | 2.67 |
| Wlogp | 3.78 |
| Mlogp | 2.36 |
| Silicos-it log p | 2.89 |
| Consensus log p | 2.8 |
| Esol log s | -3.72 |
| Esol solubility (mg/ml) | 7.39E-02 |
| Esol solubility (mol/l) | 1.90E-04 |
| Esol class | Soluble |
| Ali log s | -4.49 |
| Ali solubility (mg/ml) | 1.25E-02 |
| Ali solubility (mol/l) | 3.21E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.97 |
| Silicos-it solubility (mg/ml) | 4.18E-03 |
| Silicos-it solubility (mol/l) | 1.07E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.78 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.166 |
| Logd | 2.375 |
| Logp | 2.612 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.24E-05 |
| Ppb | 0.6758 |
| Vdss | 1.14 |
| Fu | 0.2827 |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.193 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.707 |
| Cl | 4.466 |
| T12 | 0.133 |
| H-ht | 0.337 |
| Dili | 0.821 |
| Roa | 0.685 |
| Fdamdd | 0.895 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.42 |
| Bcf | 0.39 |
| Igc50 | 2.676 |
| Lc50 | 3.547 |
| Lc50dm | 4.008 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.313 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.464 |
| Sr-are | 0.824 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.422 |
| Sr-p53 | 0.372 |
| Vol | 384.938 |
| Dense | 1.011 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.822 |
| Fsp3 | 2.886 |
| Mce-18 | 0.6 |
| Natural product-likeness | 66.5 |
| Alarm nmr | -1.248 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |