| General Information | |
|---|---|
| ZINC ID | ZINC000028902976 |
| Molecular Weight (Da) | 431 |
| SMILES | CC(C)CNc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N |
| Molecular Formula | C22Cl3N3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.205 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 7.559 |
| Activity (Ki) in nM | 89.1251 |
| Polar Surface Area (PSA) | 48.71 |
| 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 | 1.17795825 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.93 |
| Xlogp3 | 7.94 |
| Wlogp | 7.12 |
| Mlogp | 4.83 |
| Silicos-it log p | 7.15 |
| Consensus log p | 6.2 |
| Esol log s | -7.66 |
| Esol solubility (mg/ml) | 0.00000945 |
| Esol solubility (mol/l) | 2.19E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.81 |
| Ali solubility (mg/ml) | 0.00000066 |
| Ali solubility (mol/l) | 1.54E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.17 |
| Silicos-it solubility (mg/ml) | 2.94E-08 |
| Silicos-it solubility (mol/l) | 6.82E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.38 |
| Logd | 4.886 |
| Logp | 6.785 |
| F (20%) | 0.004 |
| F (30%) | 0.464 |
| Mdck | - |
| Ppb | 101.46% |
| Vdss | 0.632 |
| Fu | 0.81% |
| Cyp1a2-inh | 0.944 |
| Cyp1a2-sub | 0.349 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.056 |
| Cl | 6.678 |
| T12 | 0.03 |
| H-ht | 0.835 |
| Dili | 0.926 |
| Roa | 0.165 |
| Fdamdd | 0.938 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.498 |
| Respiratory | 0.334 |
| Bcf | 4.034 |
| Igc50 | 5.334 |
| Lc50 | 7.2 |
| Lc50dm | 6.228 |
| Nr-ar | 0.122 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.839 |
| Nr-er | 0.608 |
| Nr-er-lbd | 0.712 |
| Nr-ppar-gamma | 0.098 |
| Sr-are | 0.891 |
| Sr-atad5 | 0.338 |
| Sr-hse | 0.783 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.938 |
| Vol | 413.021 |
| Dense | 1.039 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.489 |
| Synth | 2.884 |
| Fsp3 | 0.182 |
| Mce-18 | 19 |
| Natural product-likeness | -0.742 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |