| General Information | |
|---|---|
| ZINC ID | ZINC000028705054 |
| Molecular Weight (Da) | 451 |
| SMILES | C[C@H](NS(=O)(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C25Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.291 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 5.316 |
| Activity (Ki) in nM | 1071.519 |
| 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 | 1.02 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.16 |
| Ilogp | 2.95 |
| Xlogp3 | 5.8 |
| Wlogp | 6.49 |
| Mlogp | 3.97 |
| Silicos-it log p | 5.47 |
| Consensus log p | 4.93 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.00029 |
| Esol solubility (mol/l) | 0.00000064 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000275 |
| Ali solubility (mol/l) | 0.00000006 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.96 |
| Silicos-it solubility (mg/ml) | 0.00000049 |
| Silicos-it solubility (mol/l) | 1.09E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| 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 | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.111 |
| Logd | 3.937 |
| Logp | 5.697 |
| F (20%) | 0.004 |
| F (30%) | 0.001 |
| Mdck | 1.84E-05 |
| Ppb | 0.9992 |
| Vdss | 0.487 |
| Fu | 0.0058 |
| Cyp1a2-inh | 0.934 |
| Cyp1a2-sub | 0.527 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.097 |
| Cl | 4.929 |
| T12 | 0.032 |
| H-ht | 0.841 |
| Dili | 0.982 |
| Roa | 0.078 |
| Fdamdd | 0.947 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.055 |
| Respiratory | 0.06 |
| Bcf | 2.607 |
| Igc50 | 5.068 |
| Lc50 | 6.57 |
| Lc50dm | 6.356 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.76 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.99 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.862 |
| Sr-are | 0.798 |
| Sr-atad5 | 0.904 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.647 |
| Sr-p53 | 0.618 |
| Vol | 456.943 |
| Dense | 0.985 |
| Flex | 0.364 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.491 |
| Synth | 3.184 |
| Fsp3 | 0.16 |
| Mce-18 | 38 |
| Natural product-likeness | -0.996 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |