| General Information | |
|---|---|
| ZINC ID | ZINC000084740280 |
| Molecular Weight (Da) | 475 |
| SMILES | O=C(Cc1cn(Cc2ccccc2)c2ccc(-c3ccccc3)cc12)NC12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C33N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.313 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 6.59 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 1.02569842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.38 |
| Xlogp3 | 7.11 |
| Wlogp | 6.98 |
| Mlogp | 5.44 |
| Silicos-it log p | 6.65 |
| Consensus log p | 6.11 |
| Esol log s | -7.23 |
| Esol solubility (mg/ml) | 2.78E-05 |
| Esol solubility (mol/l) | 5.87E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 1.08E-05 |
| Ali solubility (mol/l) | 2.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.22 |
| Silicos-it solubility (mg/ml) | 2.88E-08 |
| Silicos-it solubility (mol/l) | 6.07E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.15 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.07 |
| Logd | 5.436 |
| Logp | 6.848 |
| F (20%) | 0.977 |
| F (30%) | 0.051 |
| Mdck | 4.06E-05 |
| Ppb | 0.9874 |
| Vdss | 0.972 |
| Fu | 0.0074 |
| Cyp1a2-inh | 0.119 |
| Cyp1a2-sub | 0.105 |
| Cyp2c19-inh | 0.517 |
| Cyp2c19-sub | 0.062 |
| Cl | 6.537 |
| T12 | 0.03 |
| H-ht | 0.506 |
| Dili | 0.072 |
| Roa | 0.148 |
| Fdamdd | 0.607 |
| Skinsen | 0.169 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.283 |
| Bcf | 3.197 |
| Igc50 | 5.178 |
| Lc50 | 6.101 |
| Lc50dm | 6.45 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.883 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.471 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.295 |
| Sr-are | 0.661 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.908 |
| Sr-mmp | 0.804 |
| Sr-p53 | 0.568 |
| Vol | 521.211 |
| Dense | 0.91 |
| Flex | 35 |
| Nstereo | 0.2 |
| 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 | 0.321 |
| Fsp3 | 3.524 |
| Mce-18 | 0.364 |
| Natural product-likeness | 85.556 |
| Alarm nmr | -0.961 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |