| General Information | |
|---|---|
| ZINC ID | ZINC000095585938 |
| Molecular Weight (Da) | 451 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 |
| Molecular Formula | C27N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.35 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 6.168 |
| Activity (Ki) in nM | 524.807 |
| 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 | 1.0260396 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.99 |
| Xlogp3 | 6.04 |
| Wlogp | 6.82 |
| Mlogp | 4.58 |
| Silicos-it log p | 4.93 |
| Consensus log p | 5.27 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000287 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -6.85 |
| Ali solubility (mg/ml) | 0.000064 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.12 |
| Silicos-it solubility (mg/ml) | 0.00000034 |
| Silicos-it solubility (mol/l) | 7.59E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.062 |
| Logd | 4.955 |
| Logp | 6.236 |
| F (20%) | 0.041 |
| F (30%) | 0.114 |
| Mdck | - |
| Ppb | 99.63% |
| Vdss | 0.602 |
| Fu | 0.64% |
| Cyp1a2-inh | 0.355 |
| Cyp1a2-sub | 0.813 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.133 |
| Cl | 9.991 |
| T12 | 0.033 |
| H-ht | 0.21 |
| Dili | 0.986 |
| Roa | 0.199 |
| Fdamdd | 0.18 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.238 |
| Respiratory | 0.234 |
| Bcf | 2.349 |
| Igc50 | 5.155 |
| Lc50 | 6.169 |
| Lc50dm | 6.823 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.119 |
| Nr-aromatase | 0.986 |
| Nr-er | 0.641 |
| Nr-er-lbd | 0.215 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.076 |
| Vol | 484.234 |
| Dense | 0.93 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.378 |
| Synth | 2.112 |
| Fsp3 | 0.333 |
| Mce-18 | 20 |
| Natural product-likeness | -1.323 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |