| General Information | |
|---|---|
| ZINC ID | ZINC000066077448 |
| Molecular Weight (Da) | 366 |
| SMILES | CCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C20N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.395 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 4.464 |
| Activity (Ki) in nM | 2.692 |
| Polar Surface Area (PSA) | 62.83 |
| 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 | 0.69774174 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.39 |
| Xlogp3 | 4.02 |
| Wlogp | 4.73 |
| Mlogp | 2.82 |
| Silicos-it log p | 4.33 |
| Consensus log p | 3.86 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 0.0139 |
| Esol solubility (mol/l) | 0.000038 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 0.00332 |
| Ali solubility (mol/l) | 0.00000907 |
| Ali class | Moderately |
| Silicos-it logsw | -5.74 |
| Silicos-it solubility (mg/ml) | 0.000667 |
| Silicos-it solubility (mol/l) | 0.00000182 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.505 |
| Logd | 3.977 |
| Logp | 4.551 |
| F (20%) | 0.996 |
| F (30%) | 0.959 |
| Mdck | 1.59E-05 |
| Ppb | 0.9521 |
| Vdss | 0.705 |
| Fu | 0.0491 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.945 |
| Cyp2c19-inh | 0.775 |
| Cyp2c19-sub | 0.955 |
| Cl | 9.879 |
| T12 | 0.326 |
| H-ht | 0.201 |
| Dili | 0.933 |
| Roa | 0.548 |
| Fdamdd | 0.836 |
| Skinsen | 0.052 |
| Ec | 0.004 |
| Ei | 0.028 |
| Respiratory | 0.907 |
| Bcf | 0.867 |
| Igc50 | 4.414 |
| Lc50 | 4.795 |
| Lc50dm | 4.762 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.057 |
| Nr-aromatase | 0.713 |
| Nr-er | 0.193 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.361 |
| Sr-are | 0.789 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.004 |
| Vol | 382.694 |
| Dense | 0.954 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.765 |
| Synth | 2.454 |
| Fsp3 | 0.65 |
| Mce-18 | 41.455 |
| Natural product-likeness | -1.137 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |