| General Information | |
|---|---|
| ZINC ID | ZINC000045287256 |
| Molecular Weight (Da) | 513 |
| SMILES | C[C@H](NC(C)(C)C(=O)Nc1cc(-c2ccccc2)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C30Cl1N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.211 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 6.61 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 90.95 |
| 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 | 1.1476463 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.9 |
| Xlogp3 | 6.22 |
| Wlogp | 6.4 |
| Mlogp | 3.96 |
| Silicos-it log p | 6.46 |
| Consensus log p | 5.39 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.0000935 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.92 |
| Ali solubility (mg/ml) | 0.00000623 |
| Ali solubility (mol/l) | 1.21E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.06 |
| Silicos-it solubility (mg/ml) | 4.45E-09 |
| Silicos-it solubility (mol/l) | 8.67E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 4.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.022 |
| Logd | 4.461 |
| Logp | 6.176 |
| F (20%) | 0.005 |
| F (30%) | 0 |
| Mdck | - |
| Ppb | 98.82% |
| Vdss | 1.487 |
| Fu | 0.50% |
| Cyp1a2-inh | 0.671 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.116 |
| Cl | 3.036 |
| T12 | 0.021 |
| H-ht | 0.936 |
| Dili | 0.882 |
| Roa | 0.731 |
| Fdamdd | 0.967 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.935 |
| Bcf | 2.533 |
| Igc50 | 4.797 |
| Lc50 | 6.305 |
| Lc50dm | 5.688 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.888 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.72 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.495 |
| Sr-p53 | 0.009 |
| Vol | 533.078 |
| Dense | 0.961 |
| Flex | 0.346 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.302 |
| Synth | 3.909 |
| Fsp3 | 0.233 |
| Mce-18 | 50 |
| Natural product-likeness | -0.78 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |