| General Information | |
|---|---|
| ZINC ID | ZINC000028701770 |
| Molecular Weight (Da) | 510 |
| SMILES | C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C28Cl1F1N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.246 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 36 |
| LogP | 6.078 |
| Activity (Ki) in nM | 0.7943 |
| 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 | 1.073 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.37 |
| Xlogp3 | 5.89 |
| Wlogp | 6.06 |
| Mlogp | 3.3 |
| Silicos-it log p | 6.61 |
| Consensus log p | 5.25 |
| Esol log s | -6.29 |
| Esol solubility (mg/ml) | 0.000261 |
| Esol solubility (mol/l) | 0.00000051 |
| Esol class | Poorly sol |
| Ali log s | -7.43 |
| Ali solubility (mg/ml) | 0.0000188 |
| Ali solubility (mol/l) | 0.00000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.85 |
| Silicos-it solubility (mg/ml) | 7.15E-08 |
| Silicos-it solubility (mol/l) | 1.40E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.387 |
| Logd | 3.771 |
| Logp | 5.742 |
| F (20%) | 0.004 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 100.22% |
| Vdss | 1.872 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.245 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.157 |
| Cl | 8.324 |
| T12 | 0.028 |
| H-ht | 0.977 |
| Dili | 0.952 |
| Roa | 0.851 |
| Fdamdd | 0.9 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.948 |
| Bcf | 1.373 |
| Igc50 | 3.859 |
| Lc50 | 5.374 |
| Lc50dm | 5.868 |
| Nr-ar | 0.123 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.055 |
| Nr-er | 0.621 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.62 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.566 |
| Sr-p53 | 0.211 |
| Vol | 516.177 |
| Dense | 0.986 |
| Flex | 0.6 |
| 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 | 0.361 |
| Synth | 3.501 |
| Fsp3 | 0.321 |
| Mce-18 | 42 |
| Natural product-likeness | -1.212 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |