| General Information | |
|---|---|
| ZINC ID | ZINC000028701764 |
| Molecular Weight (Da) | 562 |
| SMILES | C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cc(F)cc(C#N)c1 |
| Molecular Formula | C29F5N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.632 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 40 |
| LogP | 6.561 |
| Activity (Ki) in nM | 0.8913 |
| Polar Surface Area (PSA) | 84.24 |
| 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 | 0.825 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.34 |
| Ilogp | 3.8 |
| Xlogp3 | 6.25 |
| Wlogp | 8.14 |
| Mlogp | 3.95 |
| Silicos-it log p | 7.53 |
| Consensus log p | 5.93 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.000104 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.81 |
| Ali solubility (mg/ml) | 0.00000878 |
| Ali solubility (mol/l) | 1.56E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.34 |
| Silicos-it solubility (mg/ml) | 2.56E-08 |
| Silicos-it solubility (mol/l) | 4.56E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.65 |
| Logd | 3.937 |
| Logp | 5.953 |
| F (20%) | 0.038 |
| F (30%) | 0.098 |
| Mdck | - |
| Ppb | 100.29% |
| Vdss | 1.662 |
| Fu | 1.18% |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.792 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.126 |
| Cl | 8.407 |
| T12 | 0.011 |
| H-ht | 0.986 |
| Dili | 0.936 |
| Roa | 0.948 |
| Fdamdd | 0.913 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.932 |
| Bcf | 1.883 |
| Igc50 | 3.947 |
| Lc50 | 5.679 |
| Lc50dm | 6.876 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.563 |
| Nr-er | 0.49 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.423 |
| Sr-are | 0.75 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.529 |
| Sr-p53 | 0.286 |
| Vol | 542.532 |
| Dense | 1.034 |
| Flex | 0.65 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.284 |
| Synth | 3.728 |
| Fsp3 | 0.345 |
| Mce-18 | 50 |
| Natural product-likeness | -1.202 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |