| General Information | |
|---|---|
| ZINC ID | ZINC000028902966 |
| Molecular Weight (Da) | 501 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCCNC(=O)C1CCC1 |
| Molecular Formula | C25Cl3N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.124 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 6.949 |
| Activity (Ki) in nM | 5.7544 |
| Polar Surface Area (PSA) | 75.01 |
| 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 | 1.094 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.24 |
| Xlogp3 | 6.36 |
| Wlogp | 6.54 |
| Mlogp | 4.09 |
| Silicos-it log p | 7.1 |
| Consensus log p | 5.67 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.0000745 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.00000941 |
| Ali solubility (mol/l) | 1.88E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.24 |
| Silicos-it solubility (mg/ml) | 2.86E-08 |
| Silicos-it solubility (mol/l) | 5.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.84 |
| 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 | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.004 |
| Logd | 4.321 |
| Logp | 6.271 |
| F (20%) | 0.002 |
| F (30%) | 0.086 |
| Mdck | - |
| Ppb | 101.21% |
| Vdss | 1.525 |
| Fu | 0.61% |
| Cyp1a2-inh | 0.74 |
| Cyp1a2-sub | 0.662 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.264 |
| T12 | 0.021 |
| H-ht | 0.921 |
| Dili | 0.943 |
| Roa | 0.882 |
| Fdamdd | 0.517 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.081 |
| Bcf | 3.164 |
| Igc50 | 5.186 |
| Lc50 | 6.677 |
| Lc50dm | 6.259 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.65 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.379 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.465 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.538 |
| Sr-hse | 0.604 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.946 |
| Vol | 471.297 |
| Dense | 1.059 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.374 |
| Synth | 2.465 |
| Fsp3 | 0.24 |
| Mce-18 | 51.935 |
| Natural product-likeness | -1.388 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |