| General Information | |
|---|---|
| ZINC ID | ZINC000003506545 |
| Molecular Weight (Da) | 371 |
| SMILES | O=C(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 |
| Molecular Formula | C17Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.845 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.139 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 0.86707782 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.97 |
| Xlogp3 | 3.27 |
| Wlogp | 3.89 |
| Mlogp | 2.47 |
| Silicos-it log p | 2.49 |
| Consensus log p | 3.02 |
| Esol log s | -4.05 |
| Esol solubility (mg/ml) | 3.27E-02 |
| Esol solubility (mol/l) | 8.82E-05 |
| Esol class | Moderately |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 1.13E-02 |
| Ali solubility (mol/l) | 3.04E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.77 |
| Silicos-it solubility (mg/ml) | 6.36E-03 |
| Silicos-it solubility (mol/l) | 1.71E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| 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 | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.406 |
| Logd | 3.156 |
| Logp | 3.641 |
| F (20%) | 0.1 |
| F (30%) | 0.047 |
| Mdck | 2.48E-05 |
| Ppb | 0.9733 |
| Vdss | 0.643 |
| Fu | 0.0275 |
| Cyp1a2-inh | 0.524 |
| Cyp1a2-sub | 0.686 |
| Cyp2c19-inh | 0.703 |
| Cyp2c19-sub | 0.368 |
| Cl | 3.079 |
| T12 | 0.104 |
| H-ht | 0.734 |
| Dili | 0.94 |
| Roa | 0.435 |
| Fdamdd | 0.882 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.188 |
| Bcf | 0.541 |
| Igc50 | 4.115 |
| Lc50 | 4.622 |
| Lc50dm | 4.497 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.206 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.367 |
| Sr-are | 0.675 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.111 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.185 |
| Vol | 348.457 |
| Dense | 1.062 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.885 |
| Fsp3 | 1.953 |
| Mce-18 | 0.588 |
| Natural product-likeness | 49.333 |
| Alarm nmr | -2.02 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |