| General Information | |
|---|---|
| ZINC ID | ZINC000045320894 |
| Molecular Weight (Da) | 437 |
| SMILES | C[C@H](NC(=O)C(C)(C)Nc1ccon1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C24Cl1N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.228 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 4.941 |
| Activity (Ki) in nM | 3235.937 |
| 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 | 0.882 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.31 |
| Xlogp3 | 5.11 |
| Wlogp | 4.73 |
| Mlogp | 2.99 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.2 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.00115 |
| Esol solubility (mol/l) | 0.00000263 |
| Esol class | Moderately |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 0.0000753 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 0.00000103 |
| Silicos-it solubility (mol/l) | 2.36E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| Lipinski number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.879 |
| Logd | 3.884 |
| Logp | 4.857 |
| F (20%) | 0.003 |
| F (30%) | 0 |
| Mdck | 2.26E-05 |
| Ppb | 0.9774 |
| Vdss | 1.055 |
| Fu | 0.016 |
| Cyp1a2-inh | 0.78 |
| Cyp1a2-sub | 0.68 |
| Cyp2c19-inh | 0.968 |
| Cyp2c19-sub | 0.304 |
| Cl | 4.175 |
| T12 | 0.084 |
| H-ht | 0.758 |
| Dili | 0.839 |
| Roa | 0.766 |
| Fdamdd | 0.901 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.964 |
| Bcf | 1.138 |
| Igc50 | 3.747 |
| Lc50 | 5.136 |
| Lc50dm | 5.753 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.724 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.179 |
| Sr-are | 0.324 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.433 |
| Sr-p53 | 0.017 |
| Vol | 445.768 |
| Dense | 0.978 |
| Flex | 0.4 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.576 |
| Synth | 4.024 |
| Fsp3 | 0.292 |
| Mce-18 | 40 |
| Natural product-likeness | -0.75 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |