| General Information | |
|---|---|
| ZINC ID | ZINC000003481592 |
| Molecular Weight (Da) | 372 |
| SMILES | Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C20N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.488 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.621 |
| Activity (Ki) in nM | 154.882 |
| 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 | 1.05424284 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.85 |
| Xlogp3 | 3.48 |
| Wlogp | 4.24 |
| Mlogp | 2.7 |
| Silicos-it log p | 3.02 |
| Consensus log p | 3.26 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 1.65E-02 |
| Esol solubility (mol/l) | 4.43E-05 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 6.87E-03 |
| Ali solubility (mol/l) | 1.84E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 1.94E-04 |
| Silicos-it solubility (mol/l) | 5.21E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.1 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.081 |
| Logd | 3.39 |
| Logp | 4.037 |
| F (20%) | 0.031 |
| F (30%) | 0.054 |
| Mdck | 2.26E-05 |
| Ppb | 0.9776 |
| Vdss | 0.592 |
| Fu | 0.0172 |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.687 |
| Cyp2c19-sub | 0.64 |
| Cl | 2.163 |
| T12 | 0.198 |
| H-ht | 0.536 |
| Dili | 0.982 |
| Roa | 0.303 |
| Fdamdd | 0.623 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.079 |
| Respiratory | 0.061 |
| Bcf | 0.931 |
| Igc50 | 4.379 |
| Lc50 | 5.185 |
| Lc50dm | 4.554 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.697 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.074 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.889 |
| Sr-p53 | 0.073 |
| Vol | 377.225 |
| Dense | 0.987 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.889 |
| Fsp3 | 1.817 |
| Mce-18 | 0.35 |
| Natural product-likeness | 45.037 |
| Alarm nmr | -2.155 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |