| General Information | |
|---|---|
| ZINC ID | ZINC000084703866 |
| Molecular Weight (Da) | 385 |
| SMILES | O=C(Cc1c[nH]c2ccc(-c3ccccc3)cc12)NC12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C26N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.215 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.512 |
| Activity (Ki) in nM | 70.795 |
| Polar Surface Area (PSA) | 44.89 |
| 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 | 0.94288474 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.23 |
| Xlogp3 | 5.56 |
| Wlogp | 5.46 |
| Mlogp | 4.31 |
| Silicos-it log p | 5.74 |
| Consensus log p | 4.86 |
| Esol log s | -5.78 |
| Esol solubility (mg/ml) | 6.39E-04 |
| Esol solubility (mol/l) | 1.66E-06 |
| Esol class | Moderately |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 2.10E-04 |
| Ali solubility (mol/l) | 5.45E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 2.39E-06 |
| Silicos-it solubility (mol/l) | 6.22E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.031 |
| Logd | 4.761 |
| Logp | 5.621 |
| F (20%) | 0.085 |
| F (30%) | 0.035 |
| Mdck | 7.90E-05 |
| Ppb | 0.9696 |
| Vdss | 0.544 |
| Fu | 0.013 |
| Cyp1a2-inh | 0.362 |
| Cyp1a2-sub | 0.127 |
| Cyp2c19-inh | 0.663 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.424 |
| T12 | 0.093 |
| H-ht | 0.456 |
| Dili | 0.067 |
| Roa | 0.16 |
| Fdamdd | 0.582 |
| Skinsen | 0.447 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.32 |
| Bcf | 2.787 |
| Igc50 | 4.888 |
| Lc50 | 5.842 |
| Lc50dm | 6.282 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.414 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.171 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.925 |
| Sr-mmp | 0.744 |
| Sr-p53 | 0.637 |
| Vol | 416.605 |
| Dense | 0.922 |
| Flex | 29 |
| Nstereo | 0.172 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.616 |
| Fsp3 | 3.458 |
| Mce-18 | 0.423 |
| Natural product-likeness | 76.216 |
| Alarm nmr | -0.614 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |