| General Information | |
|---|---|
| ZINC ID | ZINC000095583948 |
| Molecular Weight (Da) | 447 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(OC)cc1 |
| Molecular Formula | C25N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.686 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 31 |
| LogP | 6.071 |
| Activity (Ki) in nM | 5128.614 |
| Polar Surface Area (PSA) | 58.23 |
| 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 | 0.83127754 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.55 |
| Xlogp3 | 6.27 |
| Wlogp | 6.63 |
| Mlogp | 3.83 |
| Silicos-it log p | 4.76 |
| Consensus log p | 5.21 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 5.35E-04 |
| Esol solubility (mol/l) | 1.20E-06 |
| Esol class | Moderately |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 2.34E-05 |
| Ali solubility (mol/l) | 5.24E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 2.12E-06 |
| Silicos-it solubility (mol/l) | 4.75E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.203 |
| Logd | 4.851 |
| Logp | 6.507 |
| F (20%) | 0.987 |
| F (30%) | 0.891 |
| Mdck | 1.08E-05 |
| Ppb | 0.9923 |
| Vdss | 0.987 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.297 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.264 |
| Cl | 10.247 |
| T12 | 0.037 |
| H-ht | 0.411 |
| Dili | 0.98 |
| Roa | 0.171 |
| Fdamdd | 0.17 |
| Skinsen | 0.072 |
| Ec | 0.004 |
| Ei | 0.19 |
| Respiratory | 0.729 |
| Bcf | 1.316 |
| Igc50 | 5.297 |
| Lc50 | 6.187 |
| Lc50dm | 6.798 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.178 |
| Nr-aromatase | 0.985 |
| Nr-er | 0.542 |
| Nr-er-lbd | 0.116 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.732 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.108 |
| Vol | 474.898 |
| Dense | 0.94 |
| Flex | 14 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.349 |
| Fsp3 | 2.159 |
| Mce-18 | 0.52 |
| Natural product-likeness | 15 |
| Alarm nmr | -1.287 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |