| General Information | |
|---|---|
| ZINC ID | ZINC000028705043 |
| Molecular Weight (Da) | 453 |
| SMILES | C[C@H](NS(=O)(=O)CCc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C25Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.198 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 5.702 |
| Activity (Ki) in nM | 19.4984 |
| Polar Surface Area (PSA) | 78.34 |
| 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 | 0.95 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.14 |
| Xlogp3 | 5.77 |
| Wlogp | 6.17 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.65 |
| Consensus log p | 4.95 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000344 |
| Esol solubility (mol/l) | 0.00000076 |
| Esol class | Poorly sol |
| Ali log s | -7.18 |
| Ali solubility (mg/ml) | 0.0000297 |
| Ali solubility (mol/l) | 6.55E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.68 |
| Silicos-it solubility (mg/ml) | 9.44E-08 |
| Silicos-it solubility (mol/l) | 2.08E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.223 |
| Logd | 3.997 |
| Logp | 5.5 |
| F (20%) | 0.077 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.57% |
| Vdss | 0.496 |
| Fu | 0.52% |
| Cyp1a2-inh | 0.913 |
| Cyp1a2-sub | 0.783 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.093 |
| Cl | 7.545 |
| T12 | 0.04 |
| H-ht | 0.88 |
| Dili | 0.961 |
| Roa | 0.041 |
| Fdamdd | 0.945 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.037 |
| Bcf | 2.211 |
| Igc50 | 4.907 |
| Lc50 | 5.585 |
| Lc50dm | 6.281 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.288 |
| Nr-er | 0.609 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.215 |
| Sr-are | 0.328 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.478 |
| Sr-p53 | 0.045 |
| Vol | 459.58 |
| Dense | 0.984 |
| Flex | 0.429 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.491 |
| Synth | 3.049 |
| Fsp3 | 0.24 |
| Mce-18 | 38 |
| Natural product-likeness | -1.072 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |