| General Information | |
|---|---|
| ZINC ID | ZINC000040979373 |
| Molecular Weight (Da) | 409 |
| SMILES | Cc1ccc(NC(=O)[C@@H]2C[C@@]3(C)CC[C@]2(C)O3)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C20N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.358 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 1.205 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 93.32 |
| 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 | 0.803 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.26 |
| Xlogp3 | 1.18 |
| Wlogp | 2.81 |
| Mlogp | 1.05 |
| Silicos-it log p | 2.16 |
| Consensus log p | 2.09 |
| Esol log s | -2.94 |
| Esol solubility (mg/ml) | 0.464 |
| Esol solubility (mol/l) | 0.00114 |
| Esol class | Soluble |
| Ali log s | -2.74 |
| Ali solubility (mg/ml) | 0.751 |
| Ali solubility (mol/l) | 0.00184 |
| Ali class | Soluble |
| Silicos-it logsw | -4.73 |
| Silicos-it solubility (mg/ml) | 0.00757 |
| Silicos-it solubility (mol/l) | 0.0000185 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.95 |
| 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 | 5.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.5 |
| Logd | 2.182 |
| Logp | 2.584 |
| F (20%) | 0.271 |
| F (30%) | 0.009 |
| Mdck | 1.88E-05 |
| Ppb | 0.9565 |
| Vdss | 1.054 |
| Fu | 0.0723 |
| Cyp1a2-inh | 0.036 |
| Cyp1a2-sub | 0.774 |
| Cyp2c19-inh | 0.389 |
| Cyp2c19-sub | 0.885 |
| Cl | 10.857 |
| T12 | 0.249 |
| H-ht | 0.809 |
| Dili | 0.981 |
| Roa | 0.269 |
| Fdamdd | 0.122 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.029 |
| Bcf | 0.485 |
| Igc50 | 2.392 |
| Lc50 | 3.079 |
| Lc50dm | 3.915 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.536 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.178 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.709 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.77 |
| Sr-p53 | 0.711 |
| Vol | 394.158 |
| Dense | 1.036 |
| Flex | 0.217 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.826 |
| Synth | 4.371 |
| Fsp3 | 0.65 |
| Mce-18 | 97.364 |
| Natural product-likeness | -0.89 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |