| General Information | |
|---|---|
| ZINC ID | ZINC000095585856 |
| Molecular Weight (Da) | 423 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.407 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.939 |
| Activity (Ki) in nM | 436.516 |
| 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 | 0.90087103 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.28 |
| Xlogp3 | 5.71 |
| Wlogp | 6.47 |
| Mlogp | 4.44 |
| Silicos-it log p | 4.42 |
| Consensus log p | 5.06 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 0.000449 |
| Esol solubility (mol/l) | 0.00000106 |
| Esol class | Moderately |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 0.000132 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.69 |
| Silicos-it solubility (mg/ml) | 0.00000085 |
| Silicos-it solubility (mol/l) | 2.02E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.307 |
| Logd | 4.543 |
| Logp | 6.167 |
| F (20%) | 0.027 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 99.74% |
| Vdss | 0.57 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.623 |
| Cl | 6.6 |
| T12 | 0.06 |
| H-ht | 0.184 |
| Dili | 0.988 |
| Roa | 0.312 |
| Fdamdd | 0.11 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.067 |
| Respiratory | 0.551 |
| Bcf | 1.751 |
| Igc50 | 4.881 |
| Lc50 | 5.565 |
| Lc50dm | 6.631 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.247 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.709 |
| Nr-er-lbd | 0.09 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.842 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.854 |
| Sr-p53 | 0.037 |
| Vol | 449.642 |
| Dense | 0.939 |
| Flex | 0.4 |
| 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 | 0.478 |
| Synth | 2.071 |
| Fsp3 | 0.28 |
| Mce-18 | 20 |
| Natural product-likeness | -1.47 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |