| General Information | |
|---|---|
| ZINC ID | ZINC000040412652 |
| Molecular Weight (Da) | 427 |
| SMILES | CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2 |
| Molecular Formula | C22Cl1N2O1S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.794 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.362 |
| Activity (Ki) in nM | 1.2589 |
| Polar Surface Area (PSA) | 95 |
| 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 | 0.996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.1 |
| Xlogp3 | 6.72 |
| Wlogp | 6.04 |
| Mlogp | 4.65 |
| Silicos-it log p | 7.46 |
| Consensus log p | 5.79 |
| Esol log s | -6.84 |
| Esol solubility (mg/ml) | 0.0000617 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.00000129 |
| Ali solubility (mol/l) | 3.02E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 0.00000059 |
| Silicos-it solubility (mol/l) | 1.39E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.13 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.792 |
| Logd | 4.364 |
| Logp | 5.405 |
| F (20%) | 0.002 |
| F (30%) | 0.245 |
| Mdck | - |
| Ppb | 100.02% |
| Vdss | 1.074 |
| Fu | 0.99% |
| Cyp1a2-inh | 0.703 |
| Cyp1a2-sub | 0.721 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.166 |
| Cl | 0.982 |
| T12 | 0.008 |
| H-ht | 0.364 |
| Dili | 0.975 |
| Roa | 0.162 |
| Fdamdd | 0.975 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.831 |
| Bcf | 2.083 |
| Igc50 | 5.404 |
| Lc50 | 6.083 |
| Lc50dm | 5.713 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.911 |
| Nr-aromatase | 0.862 |
| Nr-er | 0.823 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.294 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.812 |
| Sr-hse | 0.11 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.885 |
| Vol | 411.491 |
| Dense | 1.035 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.409 |
| Synth | 2.615 |
| Fsp3 | 0.182 |
| Mce-18 | 44 |
| Natural product-likeness | -1.185 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |