| General Information | |
|---|---|
| ZINC ID | ZINC000095581217 |
| Molecular Weight (Da) | 451 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 |
| Molecular Formula | C27N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.556 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 6.647 |
| Activity (Ki) in nM | 3388.44 |
| 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 | 0.99240744 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.31 |
| Xlogp3 | 6.47 |
| Wlogp | 7.29 |
| Mlogp | 4.85 |
| Silicos-it log p | 5.06 |
| Consensus log p | 5.59 |
| Esol log s | -6.53 |
| Esol solubility (mg/ml) | 0.000132 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000229 |
| Ali solubility (mol/l) | 5.08E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.1 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 7.89E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.622 |
| Logd | 4.901 |
| Logp | 6.722 |
| F (20%) | 0.102 |
| F (30%) | 0.736 |
| Mdck | - |
| Ppb | 100.02% |
| Vdss | 0.638 |
| Fu | 0.60% |
| Cyp1a2-inh | 0.268 |
| Cyp1a2-sub | 0.899 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.551 |
| Cl | 4.666 |
| T12 | 0.034 |
| H-ht | 0.18 |
| Dili | 0.988 |
| Roa | 0.512 |
| Fdamdd | 0.097 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.571 |
| Bcf | 1.986 |
| Igc50 | 5.049 |
| Lc50 | 5.839 |
| Lc50dm | 6.753 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.17 |
| Nr-aromatase | 0.974 |
| Nr-er | 0.678 |
| Nr-er-lbd | 0.19 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.029 |
| Vol | 484.234 |
| Dense | 0.93 |
| Flex | 0.45 |
| 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 | 0.381 |
| Synth | 2.172 |
| Fsp3 | 0.333 |
| Mce-18 | 21 |
| Natural product-likeness | -1.466 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |