| General Information | |
|---|---|
| ZINC ID | ZINC000082151600 |
| Molecular Weight (Da) | 472 |
| SMILES | CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccc(F)cc4)ccc32)CC1 |
| Molecular Formula | C25F1N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.112 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 4.57 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.80355137 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.64 |
| Xlogp3 | 4.22 |
| Wlogp | 5.68 |
| Mlogp | 3.86 |
| Silicos-it log p | 4 |
| Consensus log p | 4.28 |
| Esol log s | -5.36 |
| Esol solubility (mg/ml) | 2.05E-03 |
| Esol solubility (mol/l) | 4.34E-06 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 1.12E-03 |
| Ali solubility (mol/l) | 2.38E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.11 |
| Silicos-it solubility (mg/ml) | 3.70E-05 |
| Silicos-it solubility (mol/l) | 7.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.647 |
| Logd | 3.216 |
| Logp | 3.801 |
| F (20%) | 0.005 |
| F (30%) | 0.005 |
| Mdck | 2.87E-05 |
| Ppb | 0.9538 |
| Vdss | 0.446 |
| Fu | 0.0329 |
| Cyp1a2-inh | 0.12 |
| Cyp1a2-sub | 0.833 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.795 |
| Cl | 1.989 |
| T12 | 0.024 |
| H-ht | 0.961 |
| Dili | 0.963 |
| Roa | 0.229 |
| Fdamdd | 0.957 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.149 |
| Bcf | 0.675 |
| Igc50 | 3.007 |
| Lc50 | 3.406 |
| Lc50dm | 4.315 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.091 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.257 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.822 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.71 |
| Sr-p53 | 0.005 |
| Vol | 469.576 |
| Dense | 1.003 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.523 |
| Fsp3 | 2.502 |
| Mce-18 | 0.44 |
| Natural product-likeness | 63.778 |
| Alarm nmr | -1.699 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |