| General Information | |
|---|---|
| ZINC ID | ZINC000095587675 |
| Molecular Weight (Da) | 429 |
| SMILES | CCN(CC)c1ccc(CN(CC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.333 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 6.065 |
| Activity (Ki) in nM | 562.341 |
| Polar Surface Area (PSA) | 49 |
| 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 | 1.05692982 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.96 |
| Xlogp3 | 6.15 |
| Wlogp | 6.54 |
| Mlogp | 4 |
| Silicos-it log p | 4.38 |
| Consensus log p | 5.01 |
| Esol log s | -6.07 |
| Esol solubility (mg/ml) | 0.000361 |
| Esol solubility (mol/l) | 0.00000084 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 0.0000468 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 0.0000102 |
| Silicos-it solubility (mol/l) | 2.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.255 |
| Logd | 4.919 |
| Logp | 6.615 |
| F (20%) | 0.809 |
| F (30%) | 0.218 |
| Mdck | - |
| Ppb | 99.60% |
| Vdss | 0.853 |
| Fu | 0.66% |
| Cyp1a2-inh | 0.214 |
| Cyp1a2-sub | 0.888 |
| Cyp2c19-inh | 0.83 |
| Cyp2c19-sub | 0.237 |
| Cl | 9.254 |
| T12 | 0.029 |
| H-ht | 0.74 |
| Dili | 0.979 |
| Roa | 0.104 |
| Fdamdd | 0.286 |
| Skinsen | 0.05 |
| Ec | 0.004 |
| Ei | 0.447 |
| Respiratory | 0.382 |
| Bcf | 1.898 |
| Igc50 | 5.271 |
| Lc50 | 6.046 |
| Lc50dm | 6.515 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.214 |
| Nr-aromatase | 0.984 |
| Nr-er | 0.458 |
| Nr-er-lbd | 0.07 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.866 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.034 |
| Vol | 457.551 |
| Dense | 0.936 |
| Flex | 0.45 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.521 |
| Synth | 2.202 |
| Fsp3 | 0.52 |
| Mce-18 | 44 |
| Natural product-likeness | -1.487 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |