| General Information | |
|---|---|
| ZINC ID | ZINC000053175225 |
| Molecular Weight (Da) | 462 |
| SMILES | O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2 |
| Molecular Formula | C26Cl1N3O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.223 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.267 |
| Activity (Ki) in nM | 0.3162 |
| Polar Surface Area (PSA) | 70 |
| 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 | 1.14 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.93 |
| Xlogp3 | 5.41 |
| Wlogp | 5.39 |
| Mlogp | 5.4 |
| Silicos-it log p | 6.25 |
| Consensus log p | 5.27 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000292 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -6.64 |
| Ali solubility (mg/ml) | 0.000107 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.46 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.51E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.95 |
| Logd | 4.138 |
| Logp | 5.61 |
| F (20%) | 0.137 |
| F (30%) | 0.925 |
| Mdck | - |
| Ppb | 97.93% |
| Vdss | 0.815 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.633 |
| Cyp1a2-sub | 0.676 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.074 |
| Cl | 2.692 |
| T12 | 0.031 |
| H-ht | 0.612 |
| Dili | 0.91 |
| Roa | 0.517 |
| Fdamdd | 0.633 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.442 |
| Bcf | 1.76 |
| Igc50 | 5.423 |
| Lc50 | 5.122 |
| Lc50dm | 6.04 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.72 |
| Nr-aromatase | 0.514 |
| Nr-er | 0.31 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.58 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.873 |
| Sr-p53 | 0.376 |
| Vol | 461.969 |
| Dense | 0.998 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.497 |
| Synth | 2.401 |
| Fsp3 | 0.231 |
| Mce-18 | 57.812 |
| Natural product-likeness | -1.379 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |