| General Information | |
|---|---|
| ZINC ID | ZINC000043195976 |
| Molecular Weight (Da) | 448 |
| SMILES | CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 |
| Molecular Formula | C24F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.788 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 5.435 |
| Activity (Ki) in nM | 2.692 |
| Polar Surface Area (PSA) | 52.65 |
| 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 | 0.67040574 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.53 |
| Xlogp3 | 4.95 |
| Wlogp | 5.58 |
| Mlogp | 4.36 |
| Silicos-it log p | 4.25 |
| Consensus log p | 4.53 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 1.27E-03 |
| Esol solubility (mol/l) | 2.83E-06 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 7.20E-04 |
| Ali solubility (mol/l) | 1.61E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 5.65E-05 |
| Silicos-it solubility (mol/l) | 1.26E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| Lipinski number of violations | 1 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.27 |
| Logd | 4.168 |
| Logp | 4.73 |
| F (20%) | 0.009 |
| F (30%) | 0.08 |
| Mdck | 8.96E-06 |
| Ppb | 0.9627 |
| Vdss | 2.246 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.713 |
| Cyp2c19-sub | 0.416 |
| Cl | 3.111 |
| T12 | 0.047 |
| H-ht | 0.613 |
| Dili | 0.539 |
| Roa | 0.818 |
| Fdamdd | 0.52 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.338 |
| Bcf | 1.046 |
| Igc50 | 3.694 |
| Lc50 | 5.11 |
| Lc50dm | 4.958 |
| Nr-ar | 0.145 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.446 |
| Nr-aromatase | 0.117 |
| Nr-er | 0.34 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.771 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.641 |
| Sr-p53 | 0.57 |
| Vol | 445.672 |
| Dense | 1.003 |
| Flex | 21 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.672 |
| Fsp3 | 2.1 |
| Mce-18 | 0.417 |
| Natural product-likeness | 52.765 |
| Alarm nmr | -1.635 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |