| General Information | |
|---|---|
| ZINC ID | ZINC000045335519 |
| Molecular Weight (Da) | 517 |
| SMILES | CS(=O)(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1 |
| Molecular Formula | C23Cl3N3O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.647 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.3 |
| Activity (Ki) in nM | 691.831 |
| Polar Surface Area (PSA) | 52.24 |
| 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 | 0.7020874 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.33 |
| Xlogp3 | 5.3 |
| Wlogp | 4.8 |
| Mlogp | 3.91 |
| Silicos-it log p | 3.85 |
| Consensus log p | 4.44 |
| Esol log s | -6.33 |
| Esol solubility (mg/ml) | 0.000241 |
| Esol solubility (mol/l) | 0.00000046 |
| Esol class | Poorly sol |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.000368 |
| Ali solubility (mol/l) | 0.00000071 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 0.0000243 |
| Silicos-it solubility (mol/l) | 4.71E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.603 |
| Logd | 4.422 |
| Logp | 5.566 |
| F (20%) | 0.028 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.37% |
| Vdss | 1.834 |
| Fu | 3.84% |
| Cyp1a2-inh | 0.448 |
| Cyp1a2-sub | 0.952 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.909 |
| Cl | 8.493 |
| T12 | 0.009 |
| H-ht | 0.988 |
| Dili | 0.957 |
| Roa | 0.81 |
| Fdamdd | 0.833 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.915 |
| Bcf | 2.06 |
| Igc50 | 4.691 |
| Lc50 | 5.894 |
| Lc50dm | 5.523 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.517 |
| Nr-aromatase | 0.604 |
| Nr-er | 0.123 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.69 |
| Sr-mmp | 0.401 |
| Sr-p53 | 0.679 |
| Vol | 471.032 |
| Dense | 1.094 |
| Flex | 0.192 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.549 |
| Synth | 3.172 |
| Fsp3 | 0.478 |
| Mce-18 | 88.235 |
| Natural product-likeness | -1.398 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |