| General Information | |
|---|---|
| ZINC ID | ZINC000040878453 |
| Molecular Weight (Da) | 414 |
| SMILES | COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCC2)cn1 |
| Molecular Formula | C19Cl1F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.963 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.846 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.82418215 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.34 |
| Xlogp3 | 4.77 |
| Wlogp | 6.19 |
| Mlogp | 3.04 |
| Silicos-it log p | 4.61 |
| Consensus log p | 4.39 |
| Esol log s | -5.2 |
| Esol solubility (mg/ml) | 2.61E-03 |
| Esol solubility (mol/l) | 6.31E-06 |
| Esol class | Moderately |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 6.13E-04 |
| Ali solubility (mol/l) | 1.48E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.42 |
| Silicos-it solubility (mg/ml) | 1.58E-05 |
| Silicos-it solubility (mol/l) | 3.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.995 |
| Logd | 4.193 |
| Logp | 4.678 |
| F (20%) | 0.005 |
| F (30%) | 0.003 |
| Mdck | 1.12E-05 |
| Ppb | 0.9839 |
| Vdss | 5.186 |
| Fu | 0.0161 |
| Cyp1a2-inh | 0.765 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.974 |
| Cyp2c19-sub | 0.265 |
| Cl | 4.795 |
| T12 | 0.101 |
| H-ht | 0.873 |
| Dili | 0.861 |
| Roa | 0.457 |
| Fdamdd | 0.957 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.894 |
| Bcf | 1.747 |
| Igc50 | 4.766 |
| Lc50 | 6.131 |
| Lc50dm | 6.649 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.16 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.588 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.839 |
| Sr-mmp | 0.785 |
| Sr-p53 | 0.631 |
| Vol | 377.04 |
| Dense | 1.096 |
| Flex | 18 |
| Nstereo | 0.389 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.76 |
| Fsp3 | 2.91 |
| Mce-18 | 0.368 |
| Natural product-likeness | 46.154 |
| Alarm nmr | -1.132 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |