| General Information | |
|---|---|
| ZINC ID | ZINC000029038026 |
| Molecular Weight (Da) | 391 |
| SMILES | Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCCC1 |
| Molecular Formula | C21N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.526 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.337 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.6766408 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.5 |
| Xlogp3 | 3.78 |
| Wlogp | 3.75 |
| Mlogp | 2.88 |
| Silicos-it log p | 2.58 |
| Consensus log p | 3.3 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 1.12E-02 |
| Esol solubility (mol/l) | 2.86E-05 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 5.38E-03 |
| Ali solubility (mol/l) | 1.38E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.41 |
| Silicos-it solubility (mg/ml) | 1.53E-02 |
| Silicos-it solubility (mol/l) | 3.93E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| 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 | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.933 |
| Logd | 3.532 |
| Logp | 4.23 |
| F (20%) | 0.988 |
| F (30%) | 0.027 |
| Mdck | 1.37E-05 |
| Ppb | 0.9582 |
| Vdss | 0.998 |
| Fu | 0.0438 |
| Cyp1a2-inh | 0.281 |
| Cyp1a2-sub | 0.945 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.798 |
| Cl | 3.385 |
| T12 | 0.094 |
| H-ht | 0.718 |
| Dili | 0.956 |
| Roa | 0.044 |
| Fdamdd | 0.266 |
| Skinsen | 0.124 |
| Ec | 0.003 |
| Ei | 0.083 |
| Respiratory | 0.75 |
| Bcf | 0.715 |
| Igc50 | 4.356 |
| Lc50 | 4.836 |
| Lc50dm | 3.809 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.75 |
| Nr-er | 0.268 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.678 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.256 |
| Sr-mmp | 0.766 |
| Sr-p53 | 0.014 |
| Vol | 393.874 |
| Dense | 0.991 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.794 |
| Fsp3 | 2.862 |
| Mce-18 | 0.667 |
| Natural product-likeness | 86.086 |
| Alarm nmr | -1.69 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |