| General Information | |
|---|---|
| ZINC ID | ZINC000095581788 |
| Molecular Weight (Da) | 495 |
| SMILES | CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 |
| Molecular Formula | C30N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.353 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 6.727 |
| Activity (Ki) in nM | 457.088 |
| 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 | 0.94962239 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.54 |
| Xlogp3 | 7.22 |
| Wlogp | 7.74 |
| Mlogp | 4.99 |
| Silicos-it log p | 5.18 |
| Consensus log p | 5.94 |
| Esol log s | -7.12 |
| Esol solubility (mg/ml) | 3.79E-05 |
| Esol solubility (mol/l) | 7.66E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.07 |
| Ali solubility (mg/ml) | 4.19E-06 |
| Ali solubility (mol/l) | 8.46E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.22 |
| Silicos-it solubility (mg/ml) | 3.00E-06 |
| Silicos-it solubility (mol/l) | 6.07E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| 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 | 5.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.46 |
| Logd | 5.459 |
| Logp | 7.161 |
| F (20%) | 0.01 |
| F (30%) | 0.054 |
| Mdck | 1.25E-05 |
| Ppb | 0.9969 |
| Vdss | 1.008 |
| Fu | 0.0054 |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.591 |
| Cyp2c19-inh | 0.733 |
| Cyp2c19-sub | 0.295 |
| Cl | 6.904 |
| T12 | 0.008 |
| H-ht | 0.685 |
| Dili | 0.966 |
| Roa | 0.086 |
| Fdamdd | 0.25 |
| Skinsen | 0.013 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.898 |
| Bcf | 2.492 |
| Igc50 | 5.184 |
| Lc50 | 6.211 |
| Lc50dm | 6.865 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.074 |
| Nr-aromatase | 0.986 |
| Nr-er | 0.336 |
| Nr-er-lbd | 0.146 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.862 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.876 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.022 |
| Vol | 526.918 |
| Dense | 0.938 |
| Flex | 26 |
| Nstereo | 0.346 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.384 |
| Fsp3 | 3.854 |
| Mce-18 | 0.6 |
| Natural product-likeness | 74.917 |
| Alarm nmr | -0.909 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |