| General Information | |
|---|---|
| ZINC ID | ZINC000299827327 |
| Molecular Weight (Da) | 488 |
| SMILES | CC1CCC(NC(=O)c2cc3cc(-c4ccc(F)cc4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 |
| Molecular Formula | C29F2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.499 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 36 |
| LogP | 6.347 |
| Activity (Ki) in nM | 2.188 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.18253493 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.12 |
| Xlogp3 | 5.65 |
| Wlogp | 6.54 |
| Mlogp | 5.38 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.57 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 1.62E-04 |
| Esol solubility (mol/l) | 3.32E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 8.51E-05 |
| Ali solubility (mol/l) | 1.75E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.84 |
| Silicos-it solubility (mg/ml) | 7.11E-08 |
| Silicos-it solubility (mol/l) | 1.46E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| 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 | 2 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.024 |
| Logd | 4.428 |
| Logp | 5.971 |
| F (20%) | 0.007 |
| F (30%) | 0.149 |
| Mdck | 1.52E-05 |
| Ppb | 0.9876 |
| Vdss | 2.506 |
| Fu | 0.0063 |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.44 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.958 |
| T12 | 0.008 |
| H-ht | 0.88 |
| Dili | 0.839 |
| Roa | 0.182 |
| Fdamdd | 0.859 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.181 |
| Bcf | 1.393 |
| Igc50 | 5.013 |
| Lc50 | 5.282 |
| Lc50dm | 6.946 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.243 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.297 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.933 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.64 |
| Sr-mmp | 0.761 |
| Sr-p53 | 0.65 |
| Vol | 498.426 |
| Dense | 0.977 |
| Flex | 31 |
| Nstereo | 0.194 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.393 |
| Fsp3 | 2.423 |
| Mce-18 | 0.276 |
| Natural product-likeness | 65.081 |
| Alarm nmr | -1.191 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |