| General Information | |
|---|---|
| ZINC ID | ZINC000040431092 |
| Molecular Weight (Da) | 516 |
| SMILES | CN(c1ccc2c(c1)nc(Cc1ccc3c(c1)CCO3)n2CC1CCCCC1)S(=O)(=O)c1ccccc1 |
| Molecular Formula | C30N3O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.406 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 6.407 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 72.81 |
| 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 | 1.07231116 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.36 |
| Xlogp3 | 6.41 |
| Wlogp | 7.05 |
| Mlogp | 4.2 |
| Silicos-it log p | 4.87 |
| Consensus log p | 5.38 |
| Esol log s | -7.03 |
| Esol solubility (mg/ml) | 4.77E-05 |
| Esol solubility (mol/l) | 9.26E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 9.56E-06 |
| Ali solubility (mol/l) | 1.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.11 |
| Silicos-it solubility (mg/ml) | 4.01E-07 |
| Silicos-it solubility (mol/l) | 7.78E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.493 |
| Logd | 4.506 |
| Logp | 6.622 |
| F (20%) | 0.942 |
| F (30%) | 0.87 |
| Mdck | 1.60E-05 |
| Ppb | 0.9957 |
| Vdss | 0.638 |
| Fu | 0.0055 |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.35 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.158 |
| Cl | 6.754 |
| T12 | 0.096 |
| H-ht | 0.752 |
| Dili | 0.967 |
| Roa | 0.939 |
| Fdamdd | 0.93 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.659 |
| Bcf | 2.21 |
| Igc50 | 5.239 |
| Lc50 | 5.853 |
| Lc50dm | 5.676 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.361 |
| Nr-aromatase | 0.435 |
| Nr-er | 0.604 |
| Nr-er-lbd | 0.058 |
| Nr-ppar-gamma | 0.889 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.264 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.841 |
| Vol | 527.603 |
| Dense | 0.977 |
| Flex | 34 |
| Nstereo | 0.206 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.304 |
| Fsp3 | 2.618 |
| Mce-18 | 0.367 |
| Natural product-likeness | 76.488 |
| Alarm nmr | -1.402 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |