| General Information | |
|---|---|
| ZINC ID | ZINC000299868317 |
| Molecular Weight (Da) | 355 |
| SMILES | COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)N[C@@H]1CC[C@@H](C)CC1 |
| Molecular Formula | C22F1N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.954 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.342 |
| Activity (Ki) in nM | 89.125 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95189482 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.05 |
| Xlogp3 | 5.32 |
| Wlogp | 5.54 |
| Mlogp | 4.27 |
| Silicos-it log p | 5.38 |
| Consensus log p | 4.91 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00139 |
| Esol solubility (mol/l) | 0.00000392 |
| Esol class | Moderately |
| Ali log s | -5.88 |
| Ali solubility (mg/ml) | 0.000472 |
| Ali solubility (mol/l) | 0.00000133 |
| Ali class | Moderately |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 0.0000196 |
| Silicos-it solubility (mol/l) | 5.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.419 |
| Logd | 4.481 |
| Logp | 5.895 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | 2.05E-05 |
| Ppb | 0.983 |
| Vdss | 0.669 |
| Fu | 0.0105 |
| Cyp1a2-inh | 0.516 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.758 |
| Cyp2c19-sub | 0.225 |
| Cl | 5.004 |
| T12 | 0.029 |
| H-ht | 0.352 |
| Dili | 0.335 |
| Roa | 0.042 |
| Fdamdd | 0.641 |
| Skinsen | 0.54 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.633 |
| Bcf | 1.966 |
| Igc50 | 4.452 |
| Lc50 | 5.337 |
| Lc50dm | 6.483 |
| Nr-ar | 0.747 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.334 |
| Nr-aromatase | 0.291 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.468 |
| Sr-are | 0.462 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.132 |
| Sr-mmp | 0.583 |
| Sr-p53 | 0.412 |
| Vol | 379.588 |
| Dense | 0.936 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.827 |
| Synth | 2.076 |
| Fsp3 | 0.409 |
| Mce-18 | 42.968 |
| Natural product-likeness | -0.941 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |