| General Information | |
|---|---|
| ZINC ID | ZINC000040935648 |
| Molecular Weight (Da) | 386 |
| SMILES | Cc1c(C(=O)c2ccccc2)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1 |
| Molecular Formula | C25Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.501 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 6.647 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.12396323 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.93 |
| Xlogp3 | 6.29 |
| Wlogp | 6.4 |
| Mlogp | 4.53 |
| Silicos-it log p | 6.56 |
| Consensus log p | 5.54 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 1.30E-04 |
| Esol solubility (mol/l) | 3.36E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 1.11E-04 |
| Ali solubility (mol/l) | 2.88E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.62 |
| Silicos-it solubility (mg/ml) | 9.19E-08 |
| Silicos-it solubility (mol/l) | 2.38E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.887 |
| Logd | 4.703 |
| Logp | 6.121 |
| F (20%) | 0.362 |
| F (30%) | 0.021 |
| Mdck | 9.39E-06 |
| Ppb | 1.0176 |
| Vdss | 0.435 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.786 |
| Cyp1a2-sub | 0.302 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.876 |
| T12 | 0.032 |
| H-ht | 0.07 |
| Dili | 0.861 |
| Roa | 0.256 |
| Fdamdd | 0.887 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.312 |
| Respiratory | 0.039 |
| Bcf | 2.86 |
| Igc50 | 5.282 |
| Lc50 | 6.537 |
| Lc50dm | 6.766 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.576 |
| Nr-aromatase | 0.83 |
| Nr-er | 0.891 |
| Nr-er-lbd | 0.495 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.341 |
| Vol | 410.091 |
| Dense | 0.939 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.364 |
| Fsp3 | 1.919 |
| Mce-18 | 0.08 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.012 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |