| General Information | |
|---|---|
| ZINC ID | ZINC000040875848 |
| Molecular Weight (Da) | 440 |
| SMILES | CC(C)NC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1 |
| Molecular Formula | C22Cl1F3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.121 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.781 |
| Activity (Ki) in nM | 6606.93 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 1.12971866 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.96 |
| Xlogp3 | 4.86 |
| Wlogp | 5.25 |
| Mlogp | 4.38 |
| Silicos-it log p | 4.56 |
| Consensus log p | 4.6 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00151 |
| Esol solubility (mol/l) | 0.00000344 |
| Esol class | Moderately |
| Ali log s | -5.34 |
| Ali solubility (mg/ml) | 0.002 |
| Ali solubility (mol/l) | 0.00000455 |
| Ali class | Moderately |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000488 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.902 |
| Logd | 4.348 |
| Logp | 4.58 |
| F (20%) | 0.002 |
| F (30%) | 0.509 |
| Mdck | - |
| Ppb | 96.94% |
| Vdss | 3.769 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.496 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.947 |
| Cl | 6.926 |
| T12 | 0.023 |
| H-ht | 0.963 |
| Dili | 0.336 |
| Roa | 0.103 |
| Fdamdd | 0.902 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.851 |
| Bcf | 1.411 |
| Igc50 | 3.6 |
| Lc50 | 5.515 |
| Lc50dm | 4.731 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.047 |
| Nr-er | 0.396 |
| Nr-er-lbd | 0.401 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.446 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.478 |
| Sr-p53 | 0.649 |
| Vol | 420.138 |
| Dense | 1.045 |
| Flex | 0.368 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.712 |
| Synth | 2.704 |
| Fsp3 | 0.409 |
| Mce-18 | 68.419 |
| Natural product-likeness | -1.628 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |