| General Information | |
|---|---|
| ZINC ID | ZINC000040972919 |
| Molecular Weight (Da) | 388 |
| SMILES | CC(C)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cc1 |
| Molecular Formula | C20Cl1F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.606 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.454 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 68.02 |
| 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 | 1.09532368 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.92 |
| Xlogp3 | 4.76 |
| Wlogp | 5.45 |
| Mlogp | 3.67 |
| Silicos-it log p | 5.38 |
| Consensus log p | 4.64 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.00219 |
| Esol solubility (mol/l) | 0.00000566 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 0.000467 |
| Ali solubility (mol/l) | 0.0000012 |
| Ali class | Moderately |
| Silicos-it logsw | -8.36 |
| Silicos-it solubility (mg/ml) | 0.00000169 |
| Silicos-it solubility (mol/l) | 4.36E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.764 |
| Logd | 4.083 |
| Logp | 4.637 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 99.95% |
| Vdss | 1.799 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.933 |
| Cyp1a2-sub | 0.812 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.07 |
| Cl | 1.739 |
| T12 | 0.066 |
| H-ht | 0.924 |
| Dili | 0.977 |
| Roa | 0.461 |
| Fdamdd | 0.148 |
| Skinsen | 0.14 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.941 |
| Bcf | 2.076 |
| Igc50 | 4.01 |
| Lc50 | 4.78 |
| Lc50dm | 5.487 |
| Nr-ar | 0.316 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.405 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.09 |
| Sr-are | 0.806 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.356 |
| Sr-p53 | 0.135 |
| Vol | 376.928 |
| Dense | 1.027 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.629 |
| Synth | 2.083 |
| Fsp3 | 0.25 |
| Mce-18 | 18 |
| Natural product-likeness | -2.274 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |