| General Information | |
|---|---|
| ZINC ID | ZINC000095585181 |
| Molecular Weight (Da) | 463 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C23Cl2N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.934 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.296 |
| Activity (Ki) in nM | 6606.93 |
| Polar Surface Area (PSA) | 49 |
| 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 | 0.96589976 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.13 |
| Xlogp3 | 6.23 |
| Wlogp | 7.16 |
| Mlogp | 4.98 |
| Silicos-it log p | 4.64 |
| Consensus log p | 5.43 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000129 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 0.0000418 |
| Ali solubility (mol/l) | 9.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.11 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 7.74E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.93 |
| Logd | 4.477 |
| Logp | 6.5 |
| F (20%) | 0.003 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 100.43% |
| Vdss | 0.632 |
| Fu | 0.56% |
| Cyp1a2-inh | 0.523 |
| Cyp1a2-sub | 0.631 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.128 |
| Cl | 4.868 |
| T12 | 0.039 |
| H-ht | 0.138 |
| Dili | 0.989 |
| Roa | 0.607 |
| Fdamdd | 0.191 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.375 |
| Bcf | 2.464 |
| Igc50 | 5.055 |
| Lc50 | 6.043 |
| Lc50dm | 6.866 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.409 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.695 |
| Nr-er-lbd | 0.108 |
| Nr-ppar-gamma | 0.109 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.59 |
| Vol | 445.472 |
| Dense | 1.037 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.397 |
| Synth | 2.094 |
| Fsp3 | 0.217 |
| Mce-18 | 20 |
| Natural product-likeness | -1.561 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |