| General Information | |
|---|---|
| ZINC ID | ZINC000028701766 |
| Molecular Weight (Da) | 544 |
| SMILES | C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C29F4N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.415 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 39 |
| LogP | 6.356 |
| Activity (Ki) in nM | 0.7762 |
| 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 | 0.899 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.34 |
| Ilogp | 4.04 |
| Xlogp3 | 6.15 |
| Wlogp | 7.58 |
| Mlogp | 3.59 |
| Silicos-it log p | 7.09 |
| Consensus log p | 5.69 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 0.000147 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.0000108 |
| Ali solubility (mol/l) | 1.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.08 |
| Silicos-it solubility (mg/ml) | 4.48E-08 |
| Silicos-it solubility (mol/l) | 8.24E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.421 |
| Logd | 3.869 |
| Logp | 5.748 |
| F (20%) | 0.049 |
| F (30%) | 0.033 |
| Mdck | - |
| Ppb | 99.84% |
| Vdss | 1.55 |
| Fu | 1.19% |
| Cyp1a2-inh | 0.262 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.141 |
| Cl | 7.913 |
| T12 | 0.014 |
| H-ht | 0.984 |
| Dili | 0.955 |
| Roa | 0.939 |
| Fdamdd | 0.889 |
| Skinsen | 0.015 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.944 |
| Bcf | 1.52 |
| Igc50 | 3.866 |
| Lc50 | 5.652 |
| Lc50dm | 6.525 |
| Nr-ar | 0.089 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.038 |
| Nr-aromatase | 0.426 |
| Nr-er | 0.546 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.624 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.241 |
| Vol | 536.464 |
| Dense | 1.013 |
| Flex | 0.65 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.3 |
| Synth | 3.654 |
| Fsp3 | 0.345 |
| Mce-18 | 48 |
| Natural product-likeness | -1.011 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |